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

C13H14ClNO3 — CID 82501837

IUPAC3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
SMILESCOc1cc2c(CCC(=O)O)c(C)[nH]c2cc1Cl
InChIInChI=1S/C13H14ClNO3/c1-7-8(3-4-13(16)17)9-5-12(18-2)10(14)6-11(9)15-7/h5-6,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyNDNCUFODAXTQJN-UHFFFAOYSA-N
MW267.71 g/mol
LogP3.16
Rot. Bonds4

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

3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid (PubChem CID 82501837) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
PubChem CID82501837
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
SMILESCOc1cc2c(CCC(=O)O)c(C)[nH]c2cc1Cl
InChIInChI=1S/C13H14ClNO3/c1-7-8(3-4-13(16)17)9-5-12(18-2)10(14)6-11(9)15-7/h5-6,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyNDNCUFODAXTQJN-UHFFFAOYSA-N
XLogP3.16
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 53.16
H-Bond Donors ≤ 52
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-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile
CID 82496487
3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid
CID 84743045
3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid
CID 83984659
3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid
CID 98035044
7-chloro-4-ethyl-6-methoxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 84642932
3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid
CID 28806785
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117406006
acetic acid;ethyl 2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethaneperoxoate;ethyl 4-oxopentanoate
CID 160559602
4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid
CID 117400546
4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid
CID 117434529
4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one
CID 82499388
4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid
CID 117395261

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid (CID 82501837) is 3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid is COc1cc2c(CCC(=O)O)c(C)[nH]c2cc1Cl.
What is the InChIKey of 3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid?
The InChIKey is NDNCUFODAXTQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-7-8(3-4-13(16)17)9-5-12(18-2)10(14)6-11(9)15-7/h5-6,15H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid?
3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid has a molecular weight of 267.71 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 82501837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).