3-(2H-1,3-benzodioxol-5-ylmethyl)-7-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 196525
• Molecular Formular: C19H15N3O4
• Molecular Mass: 349.3401
• Monoisotopic Mass: 349.10625598
• SMILES: c12c(ncn(c1=O)Cc1cc3c(OCO3)cc1)c1c([nH]2)cc(cc1)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2ncn(c1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H15N3O4/c1-24-12-3-4-13-14(7-12)21-18-17(13)20-9-22(19(18)23)8-11-2-5-15-16(6-11)26-10-25-15/h2-7,9,21H,8,10H2,1H3
• InChIKey: DQLPAYHXIVAODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-7-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164252435
• PubChem CID: 907340

CALCULATED PROPERTIES

• Acid pKa: 10.992839
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1569703
• LogD (pH = 7.4): 2.157116
• Log P: 2.1572163
• Molar Refractivity: 95.6028 cm^3
• Polarizability: 36.6128 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds