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

• ChemBase ID: 189985
• Molecular Formular: C15H12ClN5O
• Molecular Mass: 313.74168
• Monoisotopic Mass: 313.07303771
• SMILES: c12c(ncn(c2=O)CCc2nc[nH]c2)c2c([nH]1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCc1c[nH]cn1
• InChI: InChI=1S/C15H12ClN5O/c16-9-1-2-12-11(5-9)13-14(20-12)15(22)21(8-19-13)4-3-10-6-17-7-18-10/h1-2,5-8,20H,3-4H2,(H,17,18)
• InChIKey: ACAZBPSACRHSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245895
• PubChem CID: 904971

CALCULATED PROPERTIES

• Acid pKa: 10.948884
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7064437
• LogD (pH = 7.4): 1.4436206
• Log P: 1.4957134
• Molar Refractivity: 85.3095 cm^3
• Polarizability: 32.162254 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds