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

• ChemBase ID: 204362
• Molecular Formular: C28H25N3O
• Molecular Mass: 419.5176
• Monoisotopic Mass: 419.19976244
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C(C)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nc(c2ccc(cc2)C(C)C)c2c(c1)c1ccccc1[nH]2)NCc1ccccc1
• InChI: InChI=1S/C28H25N3O/c1-18(2)20-12-14-21(15-13-20)26-27-23(22-10-6-7-11-24(22)30-27)16-25(31-26)28(32)29-17-19-8-4-3-5-9-19/h3-16,18,30H,17H2,1-2H3,(H,29,32)
• InChIKey: NFTAWYCPPWIATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260272
• PubChem CID: 5574842

CALCULATED PROPERTIES

• Acid pKa: 12.393163
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.3359323
• LogD (pH = 7.4): 6.335934
• Log P: 6.335938
• Molar Refractivity: 128.486 cm^3
• Polarizability: 53.06871 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds