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

• ChemBase ID: 192271
• Molecular Formular: C17H15N3O4
• Molecular Mass: 325.3187
• Monoisotopic Mass: 325.10625598
• SMILES: c12c(c3c([nH]2)cc(c(c3)OC)OC)ncn(c1=O)Cc1occc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncn(c1=O)Cc1ccco1
• InChI: InChI=1S/C17H15N3O4/c1-22-13-6-11-12(7-14(13)23-2)19-16-15(11)18-9-20(17(16)21)8-10-4-3-5-24-10/h3-7,9,19H,8H2,1-2H3
• InChIKey: HEGQPYXNFNIVDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248181
• PubChem CID: 906137

CALCULATED PROPERTIES

• Acid pKa: 11.290562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4364562
• LogD (pH = 7.4): 1.4365079
• Log P: 1.4365582
• Molar Refractivity: 88.69 cm^3
• Polarizability: 33.544125 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds