3-[2-(3,4-dihydroxyphenyl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 187168
• Molecular Formular: C18H15N3O3
• Molecular Mass: 321.33
• Monoisotopic Mass: 321.11134136
• SMILES: c12c(ncn(c1=O)CCc1cc(c(cc1)O)O)c1c([nH]2)cccc1
• Canonical SMILES: Oc1ccc(cc1O)CCn1cnc2c(c1=O)[nH]c1c2cccc1
• InChI: InChI=1S/C18H15N3O3/c22-14-6-5-11(9-15(14)23)7-8-21-10-19-16-12-3-1-2-4-13(12)20-17(16)18(21)24/h1-6,9-10,20,22-23H,7-8H2
• InChIKey: VXJNULUPQVTDIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dihydroxyphenyl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-[2-(3,4-dihydroxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164243078
• PubChem CID: 933303

CALCULATED PROPERTIES

• Acid pKa: 9.279706
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3723857
• LogD (pH = 7.4): 2.3675313
• Log P: 2.3731847
• Molar Refractivity: 92.0895 cm^3
• Polarizability: 34.67965 Å^3
• Polar Surface Area: 88.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds