3-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-5-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 209476
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c12c(c3c(n1C)ccc(c3)OC)ncn(c2=O)CCc1ccc(cc1)O
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1n2C)CCc1ccc(cc1)O
• InChI: InChI=1S/C20H19N3O3/c1-22-17-8-7-15(26-2)11-16(17)18-19(22)20(25)23(12-21-18)10-9-13-3-5-14(24)6-4-13/h3-8,11-12,24H,9-10H2,1-2H3
• InChIKey: RHDBDGRPPPZJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-5-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-5-methylpyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164265386
• PubChem CID: 1786695

CALCULATED PROPERTIES

• Acid pKa: 9.50457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7421675
• LogD (pH = 7.4): 2.7393675
• Log P: 2.7427547
• Molar Refractivity: 101.4685 cm^3
• Polarizability: 38.35264 Å^3
• Polar Surface Area: 67.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds