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

• ChemBase ID: 186749
• Molecular Formular: C18H15N3O2
• Molecular Mass: 305.3306
• Monoisotopic Mass: 305.11642674
• SMILES: c12c(ncn(c1=O)CCc1ccc(cc1)O)c1c([nH]2)cccc1
• Canonical SMILES: Oc1ccc(cc1)CCn1cnc2c(c1=O)[nH]c1c2cccc1
• InChI: InChI=1S/C18H15N3O2/c22-13-7-5-12(6-8-13)9-10-21-11-19-16-14-3-1-2-4-15(14)20-17(16)18(21)23/h1-8,11,20,22H,9-10H2
• InChIKey: KHIHJHWZHRSYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242659
• PubChem CID: 933142

CALCULATED PROPERTIES

• Acid pKa: 9.492836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.675814
• LogD (pH = 7.4): 2.6732764
• Log P: 2.67675
• Molar Refractivity: 90.1086 cm^3
• Polarizability: 34.081886 Å^3
• Polar Surface Area: 68.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds