N-[3-(1H-imidazol-1-yl)propyl]-1-[4-(propan-2-yl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 207323
• Molecular Formular: C27H27N5O
• Molecular Mass: 437.53618
• Monoisotopic Mass: 437.22156051
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C(C)C)C(=O)NCCCn1cncc1
• Canonical SMILES: O=C(c1nc(c2ccc(cc2)C(C)C)c2c(c1)c1ccccc1[nH]2)NCCCn1cncc1
• InChI: InChI=1S/C27H27N5O/c1-18(2)19-8-10-20(11-9-19)25-26-22(21-6-3-4-7-23(21)30-26)16-24(31-25)27(33)29-12-5-14-32-15-13-28-17-32/h3-4,6-11,13,15-18,30H,5,12,14H2,1-2H3,(H,29,33)
• InChIKey: NBEHZDSFNXELOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-1-[4-(propan-2-yl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-1-(4-isopropylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164263233
• PubChem CID: 5898271

CALCULATED PROPERTIES

• Acid pKa: 12.396554
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0455093
• LogD (pH = 7.4): 4.509682
• Log P: 4.5783515
• Molar Refractivity: 130.6793 cm^3
• Polarizability: 53.457027 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds