2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile

C12H11ClN2O — CID 82496487

IUPAC2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile
SMILESCOc1cc2c(CC#N)c(C)[nH]c2cc1Cl
InChIInChI=1S/C12H11ClN2O/c1-7-8(3-4-14)9-5-12(16-2)10(13)6-11(9)15-7/h5-6,15H,3H2,1-2H3
InChIKeyBHYOKBJWTRUDRY-UHFFFAOYSA-N
MW234.69 g/mol
LogP3.20
Rot. Bonds2

About 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile

2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile (PubChem CID 82496487) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile
PubChem CID82496487
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile
SMILESCOc1cc2c(CC#N)c(C)[nH]c2cc1Cl
InChIInChI=1S/C12H11ClN2O/c1-7-8(3-4-14)9-5-12(16-2)10(13)6-11(9)15-7/h5-6,15H,3H2,1-2H3
InChIKeyBHYOKBJWTRUDRY-UHFFFAOYSA-N
XLogP3.20
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(7-methoxy-2,5-dimethyl-1H-indol-3-yl)acetonitrile
CID 82492794
3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 82501837
2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile
CID 82247017
2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile
CID 82248573
2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile
CID 117356095
3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid
CID 84743045
2-(4,7-dimethoxy-2-methyl-1H-indol-3-yl)acetonitrile
CID 82495069
ethyl 6-chloro-3-(cyanomethyl)-5-methyl-1H-indole-2-carboxylate
CID 70203807
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84781042
2-(6-methoxy-2,5-dimethyl-1H-indol-3-yl)ethanamine
CID 105472777
7-chloro-4-ethyl-6-methoxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 84642932
2-(4-chloro-2,5-dimethoxyanilino)acetonitrile
CID 28572786

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile?
The IUPAC name of 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile (CID 82496487) is 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile.
What is the SMILES notation for 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile?
The canonical SMILES for 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile is COc1cc2c(CC#N)c(C)[nH]c2cc1Cl.
What is the InChIKey of 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile?
The InChIKey is BHYOKBJWTRUDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-7-8(3-4-14)9-5-12(16-2)10(13)6-11(9)15-7/h5-6,15H,3H2,1-2H3.
What are the key properties of 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile?
2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile has a molecular weight of 234.69 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile is sourced from PubChem (CID 82496487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).