3-formyl-1H-indole-5-carboxylic acid

• ChemBase ID: 120040
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c12c(c[nH]c2ccc(c1)C(=O)O)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C10H7NO3/c12-5-7-4-11-9-2-1-6(10(13)14)3-8(7)9/h1-5,11H,(H,13,14)
• InChIKey: TUXSUQLMUWDUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 3-formyl-1H-indole-5-carboxylic acid
• Synonyms: 3-formyl-1H-indole-5-carboxylic acid

Database IDs

• PubChem SID: 162214393
• PubChem CID: 15200575

CALCULATED PROPERTIES

• Acid pKa: 3.9661846
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09988012
• LogD (pH = 7.4): -1.7360504
• Log P: 1.442093
• Molar Refractivity: 50.9847 cm^3
• Polarizability: 19.757956 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds