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

• ChemBase ID: 208306
• Molecular Formular: C22H19N3O4
• Molecular Mass: 389.40396
• Monoisotopic Mass: 389.1375561
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H19N3O4/c26-9-3-8-23-22(27)17-11-15-14-4-1-2-5-16(14)24-21(15)20(25-17)13-6-7-18-19(10-13)29-12-28-18/h1-2,4-7,10-11,24,26H,3,8-9,12H2,(H,23,27)
• InChIKey: GDTXRIMSCLBZKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264216
• PubChem CID: 5577896

CALCULATED PROPERTIES

• Acid pKa: 12.377186
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3595417
• LogD (pH = 7.4): 2.3595428
• Log P: 2.359547
• Molar Refractivity: 106.6072 cm^3
• Polarizability: 44.569065 Å^3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds