4-chloro-N-[2-(1H-indol-3-yl)ethyl]benzamide

• ChemBase ID: 74615
• Molecular Formular: C17H15ClN2O
• Molecular Mass: 298.7668
• Monoisotopic Mass: 298.08729079
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H15ClN2O/c18-14-7-5-12(6-8-14)17(21)19-10-9-13-11-20-16-4-2-1-3-15(13)16/h1-8,11,20H,9-10H2,(H,19,21)
• InChIKey: BKIHJPWFXBXXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[2-(1H-indol-3-yl)ethyl]benzamide
• IUPAC Traditional name: 4-chloro-N-[2-(1H-indol-3-yl)ethyl]benzamide
• Synonyms: (4-Chlorophenyl)-N-(2-indol-3-ylethyl)formamide

Database IDs

• MDL Number: MFCD00245068
• PubChem SID: 162039534
• PubChem CID: 744384

CALCULATED PROPERTIES

• Acid pKa: 14.729041
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.763503
• LogD (pH = 7.4): 3.763503
• Log P: 3.763503
• Molar Refractivity: 85.292 cm^3
• Polarizability: 33.512222 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true