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

• ChemBase ID: 204435
• Molecular Formular: C27H23N3O2
• Molecular Mass: 421.49042
• Monoisotopic Mass: 421.17902699
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C27H23N3O2/c1-32-20-13-11-18(12-14-20)15-16-28-27(31)24-17-22-21-9-5-6-10-23(21)29-26(22)25(30-24)19-7-3-2-4-8-19/h2-14,17,29H,15-16H2,1H3,(H,28,31)
• InChIKey: YHONNXXJCMDDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260345
• PubChem CID: 5574897

CALCULATED PROPERTIES

• LogD (pH = 7.4): 5.221915
• Log P: 5.2219186
• Molar Refractivity: 125.5134 cm^3
• Polarizability: 51.909077 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 12.377907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.2219133

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds