N,1-bis(2-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 213903
• Molecular Formular: C24H15Cl2N3O
• Molecular Mass: 432.3014
• Monoisotopic Mass: 431.05921748
• SMILES: c12c(nc(C(=O)Nc3c(Cl)cccc3)cc1c1c([nH]2)cccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2Cl)c2c(c1)c1ccccc1[nH]2)Nc1ccccc1Cl
• InChI: InChI=1S/C24H15Cl2N3O/c25-17-9-3-1-8-15(17)22-23-16(14-7-2-5-11-19(14)27-23)13-21(28-22)24(30)29-20-12-6-4-10-18(20)26/h1-13,27H,(H,29,30)
• InChIKey: HSPVBISNLZVPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-bis(2-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N,1-bis(2-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164269813
• PubChem CID: 6221851

CALCULATED PROPERTIES

• Acid pKa: 10.271121
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.5921063
• LogD (pH = 7.4): 6.5915594
• Log P: 6.5921135
• Molar Refractivity: 120.8506 cm^3
• Polarizability: 49.530396 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds