1-(3,4-dichlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 188877
• Molecular Formular: C18H14Cl2N2O2
• Molecular Mass: 361.22196
• Monoisotopic Mass: 360.04323306
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2ccc(c(c2)Cl)Cl)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H14Cl2N2O2/c19-12-6-5-9(7-13(12)20)16-17-11(8-15(22-16)18(23)24)10-3-1-2-4-14(10)21-17/h1-7,15-16,21-22H,8H2,(H,23,24)
• InChIKey: FSGZXUKKEZFTJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164244787
• PubChem CID: 2828649

CALCULATED PROPERTIES

• Acid pKa: 1.611957
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8091556
• LogD (pH = 7.4): 1.7439046
• Log P: 1.8096786
• Molar Refractivity: 93.3019 cm^3
• Polarizability: 37.547565 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds