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

• ChemBase ID: 205096
• Molecular Formular: C27H21Cl2N3O
• Molecular Mass: 474.38114
• Monoisotopic Mass: 473.10616767
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1c(cc(cc1)Cl)Cl)CCc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)CNC(=O)c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C27H21Cl2N3O/c28-19-12-11-18(22(29)14-19)16-30-27(33)25-15-21-20-8-4-5-9-23(20)32-26(21)24(31-25)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15,32H,10,13,16H2,(H,30,33)
• InChIKey: TWPIWAOQFSLSKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261006
• PubChem CID: 5575578

CALCULATED PROPERTIES

• Acid pKa: 12.838854
• 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: 53.297333 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