3-[2-(1H-imidazol-4-yl)ethyl]-8-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 187371
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: c12c(ncn(c2=O)CCc2nc[nH]c2)c2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCc1c[nH]cn1
• InChI: InChI=1S/C16H15N5O2/c1-23-11-2-3-13-12(6-11)14-15(20-13)16(22)21(9-19-14)5-4-10-7-17-8-18-10/h2-3,6-9,20H,4-5H2,1H3,(H,17,18)
• InChIKey: GHHHSNUMBJROJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-imidazol-4-yl)ethyl]-8-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-[2-(1H-imidazol-4-yl)ethyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164243281
• PubChem CID: 933374

CALCULATED PROPERTIES

• Acid pKa: 11.312862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.05562279
• LogD (pH = 7.4): 0.68196625
• Log P: 0.7339974
• Molar Refractivity: 86.9679 cm^3
• Polarizability: 32.804947 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds