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

• ChemBase ID: 120920
• Molecular Formular: C10H6ClNO3
• Molecular Mass: 223.61254
• Monoisotopic Mass: 223.00362074
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)C=O)C(=O)O
• Canonical SMILES: O=Cc1c([nH]c2c1cc(Cl)cc2)C(=O)O
• InChI: InChI=1S/C10H6ClNO3/c11-5-1-2-8-6(3-5)7(4-13)9(12-8)10(14)15/h1-4,12H,(H,14,15)
• InChIKey: RLWPMCOCDJKMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215273
• PubChem CID: 4714969

CALCULATED PROPERTIES

• Acid pKa: 4.4921885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9189647
• LogD (pH = 7.4): -0.84778464
• Log P: 1.9661388
• Molar Refractivity: 55.667 cm^3
• Polarizability: 21.668896 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true