5-chloro-3-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 17254
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: c12c([nH]c(c1C)C(=O)O)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)O
• InChI: InChI=1S/C10H8ClNO2/c1-5-7-4-6(11)2-3-8(7)12-9(5)10(13)14/h2-4,12H,1H3,(H,13,14)
• InChIKey: LSDWHXDEMCMQHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-3-methyl-1H-indole-2-carboxylic acid
• Synonyms: 5-Chloro-3-methyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 16381-47-8
• MDL Number: MFCD05864560
• PubChem SID: 160980561
• PubChem CID: 3159706

CALCULATED PROPERTIES

• Acid pKa: 3.4498892
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7272631
• LogD (pH = 7.4): -0.62269664
• Log P: 2.767058
• Molar Refractivity: 54.1242 cm^3
• Polarizability: 21.497427 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false