N-[(3,4-dichlorophenyl)methyl]-1-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 204596
• Molecular Formular: C27H21Cl2N3O
• Molecular Mass: 474.38114
• Monoisotopic Mass: 473.10616767
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1cc(c(cc1)Cl)Cl)CCc1ccccc1
• Canonical SMILES: O=C(c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2)NCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C27H21Cl2N3O/c28-21-12-10-18(14-22(21)29)16-30-27(33)25-15-20-19-8-4-5-9-23(19)32-26(20)24(31-25)13-11-17-6-2-1-3-7-17/h1-10,12,14-15,32H,11,13,16H2,(H,30,33)
• InChIKey: RNTPQFZEKJKNLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260506
• PubChem CID: 5574984

CALCULATED PROPERTIES

• Acid pKa: 12.839038
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.676171
• LogD (pH = 7.4): 6.676219
• Log P: 6.676221
• Molar Refractivity: 133.055 cm^3
• Polarizability: 53.322712 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds