2-chloro-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase ID: 254019
• Molecular Formular: C13H13ClN2O
• Molecular Mass: 248.70812
• Monoisotopic Mass: 248.07164073
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C13H13ClN2O/c14-7-13(17)16-6-5-12-10(8-16)9-3-1-2-4-11(9)15-12/h1-4,15H,5-8H2
• InChIKey: ACUYDSXGSCBUJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone
• Synonyms: 2-(chloroacetyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

Database IDs

• MDL Number: MFCD11505366
• PubChem SID: 164309929
• PubChem CID: 39869437

CALCULATED PROPERTIES

• Acid pKa: 15.514245
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5088309
• LogD (pH = 7.4): 1.5088309
• Log P: 1.5088309
• Molar Refractivity: 68.0091 cm^3
• Polarizability: 27.026257 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.244

Product Information

• Purity: 95%