4-(2,3-dihydro-1H-indol-1-ylmethyl)benzonitrile

• ChemBase ID: 256806
• Molecular Formular: C16H14N2
• Molecular Mass: 234.29576
• Monoisotopic Mass: 234.11569846
• SMILES: N1(c2c(CC1)cccc2)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCc2c1cccc2
• InChI: InChI=1S/C16H14N2/c17-11-13-5-7-14(8-6-13)12-18-10-9-15-3-1-2-4-16(15)18/h1-8H,9-10,12H2
• InChIKey: YVXHIPNBXNGHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-indol-1-ylmethyl)benzonitrile
• IUPAC Traditional name: 4-(2,3-dihydroindol-1-ylmethyl)benzonitrile
• Synonyms: 4-(2,3-dihydro-1H-indol-1-ylmethyl)benzonitrile

Database IDs

• MDL Number: MFCD09104645
• PubChem SID: 164312716
• PubChem CID: 16567641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7008412
• LogD (pH = 7.4): 3.701736
• Log P: 3.7017474
• Molar Refractivity: 74.1304 cm^3
• Polarizability: 27.64211 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 3.763

Product Information

• Purity: 95%