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

• ChemBase ID: 207989
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C25H25N3O4/c1-15(2)30-11-5-10-26-25(29)20-13-18-17-6-3-4-7-19(17)27-24(18)23(28-20)16-8-9-21-22(12-16)32-14-31-21/h3-4,6-9,12-13,15,27H,5,10-11,14H2,1-2H3,(H,26,29)
• InChIKey: QZCSCMTVGZJZNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263899
• PubChem CID: 5577633

CALCULATED PROPERTIES

• Acid pKa: 12.377307
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.776051
• LogD (pH = 7.4): 3.7760522
• Log P: 3.7760563
• Molar Refractivity: 120.5258 cm^3
• Polarizability: 50.18155 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds