2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase ID: 191355
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CN1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H30N4O4/c1-32-19-3-4-22-20(13-19)21-15-30(7-6-23(21)27-22)26(31)16-29-10-8-28(9-11-29)14-18-2-5-24-25(12-18)34-17-33-24/h2-5,12-13,27H,6-11,14-17H2,1H3
• InChIKey: VYUFZCPLDUGDFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

Database IDs

• PubChem SID: 164247265
• PubChem CID: 1769705

CALCULATED PROPERTIES

• Acid pKa: 15.842874
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.22702476
• LogD (pH = 7.4): 1.6990557
• Log P: 1.9001405
• Molar Refractivity: 129.5777 cm^3
• Polarizability: 51.315414 Å^3
• Polar Surface Area: 70.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds