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ML1 : Summary
Code
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ML1
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One-letter code
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X
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Molecule name
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N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
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Systematic names
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Formula
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C13 H16 N2 O2
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Formal charge
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0
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Molecular weight
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232.278 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NCCc2c1cc(OC)ccc1nc2)C |
SMILES
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CACTVS |
3.370 |
COc1ccc2[nH]cc(CCNC(C)=O)c2c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(=O)NCCc1c[nH]c2c1cc(cc2)OC |
Canonical SMILES
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CACTVS |
3.370 |
COc1ccc2[nH]cc(CCNC(C)=O)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(=O)NCCc1c[nH]c2c1cc(cc2)OC |
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IUPAC InChI | InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) |
IUPAC InChI key | DRLFMBDRBRZALE-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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33 (17 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2007-09-12
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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