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

• ChemBase ID: 209308
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C24H24N4O3/c1-28(2)11-5-10-25-24(29)19-13-17-16-6-3-4-7-18(16)26-23(17)22(27-19)15-8-9-20-21(12-15)31-14-30-20/h3-4,6-9,12-13,26H,5,10-11,14H2,1-2H3,(H,25,29)
• InChIKey: SOINZJNKDWKYOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265218
• PubChem CID: 5578422

CALCULATED PROPERTIES

• Acid pKa: 12.37769
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2555615
• LogD (pH = 7.4): 1.1756436
• Log P: 3.0682933
• Molar Refractivity: 118.334 cm^3
• Polarizability: 49.199993 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds