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

• ChemBase ID: 186127
• Molecular Formular: C19H15N3O4
• Molecular Mass: 349.3401
• Monoisotopic Mass: 349.10625598
• SMILES: c12c(ncn(c1=O)Cc1cc3c(OCO3)cc1)c1c([nH]2)ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H15N3O4/c1-24-12-3-4-14-13(7-12)17-18(21-14)19(23)22(9-20-17)8-11-2-5-15-16(6-11)26-10-25-15/h2-7,9,21H,8,10H2,1H3
• InChIKey: CTMHKBBDJUWFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242037
• PubChem CID: 929263

CALCULATED PROPERTIES

• Acid pKa: 11.311746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1568563
• LogD (pH = 7.4): 2.157165
• Log P: 2.1572163
• Molar Refractivity: 95.6028 cm^3
• Polarizability: 36.61309 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