3-(2H-1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 208110
• Molecular Formular: C20H17N3O4
• Molecular Mass: 363.36668
• Monoisotopic Mass: 363.12190604
• SMILES: c12c(c3c(n1C)ccc(c3)OC)ncn(c2=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1n2C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17N3O4/c1-22-15-5-4-13(25-2)8-14(15)18-19(22)20(24)23(10-21-18)9-12-3-6-16-17(7-12)27-11-26-16/h3-8,10H,9,11H2,1-2H3
• InChIKey: SPWZIMMAPVCEMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-methylpyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164264020
• PubChem CID: 1782701

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3806243
• LogD (pH = 7.4): 2.380889
• Log P: 2.3808923
• Molar Refractivity: 100.4995 cm^3
• Polarizability: 38.37236 Å^3
• Polar Surface Area: 65.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds