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

• ChemBase ID: 186054
• Molecular Formular: C18H13N3O3
• Molecular Mass: 319.31412
• Monoisotopic Mass: 319.09569129
• SMILES: c12c(ncn(c1=O)Cc1cc3c(OCO3)cc1)c1c([nH]2)cccc1
• Canonical SMILES: O=c1n(cnc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H13N3O3/c22-18-17-16(12-3-1-2-4-13(12)20-17)19-9-21(18)8-11-5-6-14-15(7-11)24-10-23-14/h1-7,9,20H,8,10H2
• InChIKey: PCBQJWGTXQBQMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241964
• PubChem CID: 929232

CALCULATED PROPERTIES

• Acid pKa: 11.058673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3144567
• LogD (pH = 7.4): 2.3147986
• Log P: 2.3148875
• Molar Refractivity: 89.1396 cm^3
• Polarizability: 34.089825 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds