1-(3-{8-bromo-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-3-yl}propyl)pyrrolidin-2-one

• ChemBase ID: 201850
• Molecular Formular: C17H17BrN4O2
• Molecular Mass: 389.24648
• Monoisotopic Mass: 388.0534878
• SMILES: c12c(ncn(c2=O)CCCN2C(=O)CCC2)c2c([nH]1)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCCN1CCCC1=O
• InChI: InChI=1S/C17H17BrN4O2/c18-11-4-5-13-12(9-11)15-16(20-13)17(24)22(10-19-15)8-2-7-21-6-1-3-14(21)23/h4-5,9-10,20H,1-3,6-8H2
• InChIKey: CGYYXLPHILHEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{8-bromo-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-3-yl}propyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl}propyl)pyrrolidin-2-one

Database IDs

• PubChem SID: 164257760
• PubChem CID: 1762355

CALCULATED PROPERTIES

• Acid pKa: 10.980531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2680243
• LogD (pH = 7.4): 1.2683299
• Log P: 1.2684351
• Molar Refractivity: 96.4339 cm^3
• Polarizability: 36.346695 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds