4-(2-phenyl-1H-indol-1-yl)butyl acetate

• ChemBase ID: 86830
• Molecular Formular: C20H21NO2
• Molecular Mass: 307.38624
• Monoisotopic Mass: 307.15722892
• SMILES: n1(c(cc2ccccc12)c1ccccc1)CCCCOC(=O)C
• Canonical SMILES: CC(=O)OCCCCn1c(cc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C20H21NO2/c1-16(22)23-14-8-7-13-21-19-12-6-5-11-18(19)15-20(21)17-9-3-2-4-10-17/h2-6,9-12,15H,7-8,13-14H2,1H3
• InChIKey: HQOQTSOBAWSBKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenyl-1H-indol-1-yl)butyl acetate
• IUPAC Traditional name: 4-(2-phenylindol-1-yl)butyl acetate
• Synonyms: 4-(2-phenyl-1H-indol-1-yl)butyl acetate

Database IDs

• MDL Number: MFCD02180849
• PubChem SID: 162073946
• PubChem CID: 2800409

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.191256
• LogD (pH = 7.4): 4.191256
• Log P: 4.191256
• Molar Refractivity: 92.0087 cm^3
• Polarizability: 38.331673 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true