4-[1-(2H-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carbonyl]morpholine

• ChemBase ID: 207847
• Molecular Formular: C23H19N3O4
• Molecular Mass: 401.41466
• Monoisotopic Mass: 401.1375561
• SMILES: c12c(cc(nc2c2cc3c(OCO3)cc2)C(=O)N2CCOCC2)c2c([nH]1)cccc2
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)N1CCOCC1
• InChI: InChI=1S/C23H19N3O4/c27-23(26-7-9-28-10-8-26)18-12-16-15-3-1-2-4-17(15)24-22(16)21(25-18)14-5-6-19-20(11-14)30-13-29-19/h1-6,11-12,24H,7-10,13H2
• InChIKey: LNXCZMVTWSBRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263757
• PubChem CID: 5577531

CALCULATED PROPERTIES

• Acid pKa: 12.357689
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9948602
• LogD (pH = 7.4): 2.9948604
• Log P: 2.9948647
• Molar Refractivity: 109.4207 cm^3
• Polarizability: 45.75232 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds