2-chloro-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydro-1H-indol-2-yl)acetamide

• ChemBase ID: 256226
• Molecular Formular: C17H16ClN3O
• Molecular Mass: 313.78144
• Monoisotopic Mass: 313.09818983
• SMILES: c1(c(c2c(n1c1ccccc1)CCCC2)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(C#N)c2c(n1c1ccccc1)CCCC2
• InChI: InChI=1S/C17H16ClN3O/c18-10-16(22)20-17-14(11-19)13-8-4-5-9-15(13)21(17)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2,(H,20,22)
• InChIKey: XVIVXXDZTUSOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydro-1H-indol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide
• Synonyms: 2-chloro-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydro-1H-indol-2-yl)acetamide

Database IDs

• MDL Number: MFCD10686811
• PubChem SID: 164312136
• PubChem CID: 28819442

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.959258
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0787
• LogD (pH = 7.4): 3.0786989
• Log P: 3.0787
• Molar Refractivity: 97.9152 cm^3
• Polarizability: 33.320995 Å^3
• Polar Surface Area: 57.82 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 3.766

Product Information

• Purity: 95%