Chemical Components in the PDB

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QW5 : Summary

Code

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One-letter code

X

Molecule name

5-chloranyl-3-(3-methoxyphenyl)-1~{H}-indole-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-chloranyl-3-(3-methoxyphenyl)-1~{H}-indole-2-carboxamide

Formula

C16 H13 Cl N2 O2

Formal charge

0

Molecular weight

300.74 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cccc(c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 COc1cccc(c1)c2c3cc(ccc3[nH]c2C(=O)N)Cl
Canonical SMILES CACTVS 3.385 COc1cccc(c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cccc(c1)c2c3cc(ccc3[nH]c2C(=O)N)Cl

IUPAC InChI

InChI=1S/C16H13ClN2O2/c1-21-11-4-2-3-9(7-11)14-12-8-10(17)5-6-13(12)19-15(14)16(18)20/h2-8,19H,1H3,(H2,18,20)

IUPAC InChI key

INZGVMONFMTZEK-UHFFFAOYSA-N
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wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-14

Last modified at

2020-09-18

Status

Released

Obsoleted

Not Assigned