3-(2H-1,3-benzodioxol-5-ylmethyl)-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 191583
• Molecular Formular: C20H17N3O5
• Molecular Mass: 379.36608
• Monoisotopic Mass: 379.11682066
• SMILES: c12c(c3c([nH]2)cc(c(c3)OC)OC)ncn(c1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncn(c1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17N3O5/c1-25-15-6-12-13(7-16(15)26-2)22-19-18(12)21-9-23(20(19)24)8-11-3-4-14-17(5-11)28-10-27-14/h3-7,9,22H,8,10H2,1-2H3
• InChIKey: JDEBDKKALBDZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164247493
• PubChem CID: 3730080

CALCULATED PROPERTIES

• Acid pKa: 11.293809
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9993209
• LogD (pH = 7.4): 1.9994936
• Log P: 1.999545
• Molar Refractivity: 102.066 cm^3
• Polarizability: 39.144386 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds