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

• ChemBase ID: 192386
• Molecular Formular: C16H14ClN5O
• Molecular Mass: 327.76826
• Monoisotopic Mass: 327.08868777
• SMILES: c12c(ncn(c2=O)CCCn2cncc2)c2c([nH]1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCCn1cncc1
• InChI: InChI=1S/C16H14ClN5O/c17-11-2-3-13-12(8-11)14-15(20-13)16(23)22(10-19-14)6-1-5-21-7-4-18-9-21/h2-4,7-10,20H,1,5-6H2
• InChIKey: KOWRHRIFOLXTHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248296
• PubChem CID: 4435118

CALCULATED PROPERTIES

• Acid pKa: 10.952484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0048894
• LogD (pH = 7.4): 1.4693222
• Log P: 1.5381123
• Molar Refractivity: 90.3708 cm^3
• Polarizability: 34.00059 Å^3
• Polar Surface Area: 66.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds