1-(2H-1,3-benzodioxol-5-yl)-N-cyclohexyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 208920
• Molecular Formular: C25H23N3O3
• Molecular Mass: 413.46842
• Monoisotopic Mass: 413.17394161
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NC1CCCCC1
• InChI: InChI=1S/C25H23N3O3/c29-25(26-16-6-2-1-3-7-16)20-13-18-17-8-4-5-9-19(17)27-24(18)23(28-20)15-10-11-21-22(12-15)31-14-30-21/h4-5,8-13,16,27H,1-3,6-7,14H2,(H,26,29)
• InChIKey: RBROHEAVDNPHIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-N-cyclohexyl-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-N-cyclohexyl-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164264830
• PubChem CID: 5582515

CALCULATED PROPERTIES

• Acid pKa: 12.374863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.7889543
• LogD (pH = 7.4): 4.7889557
• Log P: 4.7889595
• Molar Refractivity: 116.4637 cm^3
• Polarizability: 48.78658 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds