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

• ChemBase ID: 206497
• Molecular Formular: C28H23Cl2N3O
• Molecular Mass: 488.40772
• Monoisotopic Mass: 487.12181773
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1c(cc(cc1)Cl)Cl)CCc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCNC(=O)c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C28H23Cl2N3O/c29-20-12-11-19(23(30)16-20)14-15-31-28(34)26-17-22-21-8-4-5-9-24(21)33-27(22)25(32-26)13-10-18-6-2-1-3-7-18/h1-9,11-12,16-17,33H,10,13-15H2,(H,31,34)
• InChIKey: HPZYDTQAMOVLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262407
• PubChem CID: 5576254

CALCULATED PROPERTIES

• Acid pKa: 12.842358
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.964831
• LogD (pH = 7.4): 6.9648805
• Log P: 6.9648824
• Molar Refractivity: 137.81 cm^3
• Polarizability: 55.14289 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds