11-{8-chloro-5H-pyrimido[5,4-b]indol-4-yl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 192120
• Molecular Formular: C21H18ClN5O
• Molecular Mass: 391.85352
• Monoisotopic Mass: 391.1199879
• SMILES: c12c(N3CC4c5n(c(=O)ccc5)CC(C3)C4)ncnc2c2c([nH]1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1ncnc(c1[nH]2)N1CC2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H18ClN5O/c22-14-4-5-16-15(7-14)19-20(25-16)21(24-11-23-19)26-8-12-6-13(10-26)17-2-1-3-18(28)27(17)9-12/h1-5,7,11-13,25H,6,8-10H2
• InChIKey: XDQAALVUSWITTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-{8-chloro-5H-pyrimido[5,4-b]indol-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: 11-{8-chloro-5H-pyrimido[5,4-b]indol-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164248030
• PubChem CID: 3847391

CALCULATED PROPERTIES

• Acid pKa: 12.212184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.772074
• LogD (pH = 7.4): 2.7727816
• Log P: 2.7727966
• Molar Refractivity: 111.5463 cm^3
• Polarizability: 43.061268 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds