3-formyl-1H-indole-4-carboxylic acid

• ChemBase ID: 119865
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1(c2c(C(=O)O)cccc2[nH]c1)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1c(ccc2)C(=O)O
• InChI: InChI=1S/C10H7NO3/c12-5-6-4-11-8-3-1-2-7(9(6)8)10(13)14/h1-5,11H,(H,13,14)
• InChIKey: GLURRHBQBOQINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-1H-indole-4-carboxylic acid
• IUPAC Traditional name: 3-formyl-1H-indole-4-carboxylic acid
• Synonyms: 3-formyl-1H-indole-4-carboxylic acid

Database IDs

• CAS Number: 208772-46-7
• MDL Number: MFCD09864030
• PubChem SID: 162108008
• PubChem CID: 21901393

CALCULATED PROPERTIES

• Acid pKa: 3.4350681
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6119105
• LogD (pH = 7.4): -1.951688
• Log P: 1.442093
• Molar Refractivity: 50.9847 cm^3
• Polarizability: 19.763548 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds