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

• ChemBase ID: 211832
• Molecular Formular: C25H24N4O4
• Molecular Mass: 444.48246
• Monoisotopic Mass: 444.17975527
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCCN1CCOCC1
• InChI: InChI=1S/C25H24N4O4/c30-25(26-7-8-29-9-11-31-12-10-29)20-14-18-17-3-1-2-4-19(17)27-24(18)23(28-20)16-5-6-21-22(13-16)33-15-32-21/h1-6,13-14,27H,7-12,15H2,(H,26,30)
• InChIKey: FODFHIUGZCOWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267742
• PubChem CID: 6217319

CALCULATED PROPERTIES

• Acid pKa: 12.376528
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2431533
• LogD (pH = 7.4): 2.776249
• Log P: 2.789833
• Molar Refractivity: 122.5431 cm^3
• Polarizability: 50.966015 Å^3
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds