3-formyl-1H-indole-7-carboxylic acid

• ChemBase ID: 85875
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: [nH]1c2c(cccc2c(c1)C=O)C(=O)O
• Canonical SMILES: O=Cc1c[nH]c2c1cccc2C(=O)O
• InChI: InChI=1S/C10H7NO3/c12-5-6-4-11-9-7(6)2-1-3-8(9)10(13)14/h1-5,11H,(H,13,14)
• InChIKey: HABYJDPNVBUDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-1H-indole-7-carboxylic acid
• IUPAC Traditional name: 3-formyl-1H-indole-7-carboxylic acid
• Synonyms: 7-Carboxy-1H-indole-3-carboxaldehyde; 7-Carboxy-3-formyl-1H-indole; 3-Formyl-1H-indole-7-carboxylic acid

Database IDs

• CAS Number: 317854-65-2
• MDL Number: MFCD00550642
• PubChem SID: 162072991
• PubChem CID: 2796697

CALCULATED PROPERTIES

• Acid pKa: 3.0893505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9384019
• LogD (pH = 7.4): -2.020881
• Log P: 1.442093
• Molar Refractivity: 50.9847 cm^3
• Polarizability: 19.762255 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 308-309°C

Safety Information

• Storage Warning: Irritant/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 95%