2-(3-formyl-2-methyl-1H-indol-1-yl)acetic acid

• ChemBase ID: 17473
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c12c(c(c(n1CC(=O)O)C)C=O)cccc2
• Canonical SMILES: O=Cc1c(C)n(c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C12H11NO3/c1-8-10(7-14)9-4-2-3-5-11(9)13(8)6-12(15)16/h2-5,7H,6H2,1H3,(H,15,16)
• InChIKey: SPDRKMLFDFIREG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formyl-2-methyl-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (3-formyl-2-methylindol-1-yl)acetic acid
• Synonyms: (3-Formyl-2-methyl-indol-1-yl)-acetic acid; (3-formyl-2-methyl-1H-indol-1-yl)acetic acid

Database IDs

• CAS Number: 432001-45-1
• MDL Number: MFCD02909101
• PubChem SID: 160980780
• PubChem CID: 807121

CALCULATED PROPERTIES

• Acid pKa: 4.131629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30213785
• LogD (pH = 7.4): -1.3930598
• Log P: 1.6857308
• Molar Refractivity: 59.8595 cm^3
• Polarizability: 23.383127 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false