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

• ChemBase ID: 209989
• Molecular Formular: C21H17N3O4
• Molecular Mass: 375.37738
• Monoisotopic Mass: 375.12190604
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H17N3O4/c25-8-7-22-21(26)16-10-14-13-3-1-2-4-15(13)23-20(14)19(24-16)12-5-6-17-18(9-12)28-11-27-17/h1-6,9-10,23,25H,7-8,11H2,(H,22,26)
• InChIKey: KEGLFNMIZVPSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265899
• PubChem CID: 5579064

CALCULATED PROPERTIES

• Acid pKa: 12.375602
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.299582
• LogD (pH = 7.4): 2.299583
• Log P: 2.299587
• Molar Refractivity: 101.7418 cm^3
• Polarizability: 42.723442 Å^3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds