2-chloro-5-(7-methyl-1H-indol-3-yl)benzamide

• ChemBase ID: 839980
• Molecular Formular: C16H13ClN2O
• Molecular Mass: 284.74022
• Monoisotopic Mass: 284.07164073
• SMILES: c1(c[nH]c2c1cccc2C)c1cc(C(=O)N)c(cc1)Cl
• Canonical SMILES: NC(=O)c1cc(ccc1Cl)c1c[nH]c2c1cccc2C
• InChI: InChI=1S/C16H13ClN2O/c1-9-3-2-4-11-13(8-19-15(9)11)10-5-6-14(17)12(7-10)16(18)20/h2-8,19H,1H3,(H2,18,20)
• InChIKey: NIRYCOLHXIPVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(7-methyl-1H-indol-3-yl)benzamide
• IUPAC Traditional name: 2-chloro-5-(7-methyl-1H-indol-3-yl)benzamide
• Synonyms: 2-chloro-5-(7-methyl-1H-indol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.15915
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.6873393
• LogD (pH = 7.4): 3.6873403
• Log P: 3.6873395
• Molar Refractivity: 81.2051 cm^3
• Polarizability: 32.99209 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 3.05
• LOG S: -3.88
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 2