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

• ChemBase ID: 208912
• Molecular Formular: C24H23N3O2
• Molecular Mass: 385.45832
• Monoisotopic Mass: 385.17902699
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H23N3O2/c1-29-17-12-10-15(11-13-17)22-23-19(18-8-4-5-9-20(18)26-23)14-21(27-22)24(28)25-16-6-2-3-7-16/h4-5,8-14,16,26H,2-3,6-7H2,1H3,(H,25,28)
• InChIKey: SSSAYONOKKMYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264822
• PubChem CID: 5582507

CALCULATED PROPERTIES

• Acid pKa: 12.410648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.56348
• LogD (pH = 7.4): 4.5634823
• Log P: 4.563486
• Molar Refractivity: 112.559 cm^3
• Polarizability: 47.057716 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds