2-chloro-1-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase ID: 36086
• Molecular Formular: C14H15ClN2O
• Molecular Mass: 262.7347
• Monoisotopic Mass: 262.08729079
• SMILES: c1cc2c(cc1C)c1c([nH]2)CCN(C1)C(=O)CCl
• Canonical SMILES: Cc1cc2c3CN(CCc3[nH]c2cc1)C(=O)CCl
• InChI: InChI=1S/C14H15ClN2O/c1-9-2-3-12-10(6-9)11-8-17(14(18)7-15)5-4-13(11)16-12/h2-3,6,16H,4-5,7-8H2,1H3
• InChIKey: AYMOQCHEQIBRIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone
• Synonyms: 2-(Chloroacetyl)-8-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

Database IDs

• MDL Number: MFCD12027493
• PubChem SID: 160999393
• PubChem CID: 25219879

CALCULATED PROPERTIES

• Acid pKa: 15.775933
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0222523
• LogD (pH = 7.4): 2.0222523
• Log P: 2.0222523
• Molar Refractivity: 73.0503 cm^3
• Polarizability: 28.78982 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false