1-(3-methylbutyl)-3-(naphthalene-1-carbonyl)-1H-indole

• ChemBase ID: 171837
• Molecular Formular: C24H23NO
• Molecular Mass: 341.44552
• Monoisotopic Mass: 341.17796436
• SMILES: c1ccc2c(c1)n(cc2C(=O)c1cccc2c1cccc2)CCC(C)C
• Canonical SMILES: CC(CCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C24H23NO/c1-17(2)14-15-25-16-22(20-11-5-6-13-23(20)25)24(26)21-12-7-9-18-8-3-4-10-19(18)21/h3-13,16-17H,14-15H2,1-2H3
• InChIKey: BBNUROBSKAJPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-3-(naphthalene-1-carbonyl)-1H-indole
• IUPAC Traditional name: 1-(3-methylbutyl)-3-(naphthalene-1-carbonyl)indole
• Synonyms: N-Formyl-L-leucine (1S)-1-[[(2S,3S)-3-(5-Isopentyl)-4-oxo-2-oxetanyl]methyl]tetradecyl Ester; Isopentyl Orlistat Tetradecyl Ester

Database IDs

• PubChem SID: 164227747
• PubChem CID: 53394752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3554316
• LogD (pH = 7.4): 6.3554316
• Log P: 6.3554316
• Molar Refractivity: 107.4891 cm^3
• Polarizability: 44.06978 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - I821900

Orlistat (O686500) impurity.