1-(naphthalene-2-carbonyl)-octahydro-1H-indole-2-carboxylic acid

• ChemBase ID: 267432
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: N1(C(CC2C1CCCC2)C(=O)O)C(=O)c1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)C1CC2C(N1C(=O)c1ccc3c(c1)cccc3)CCCC2
• InChI: InChI=1S/C20H21NO3/c22-19(16-10-9-13-5-1-2-6-14(13)11-16)21-17-8-4-3-7-15(17)12-18(21)20(23)24/h1-2,5-6,9-11,15,17-18H,3-4,7-8,12H2,(H,23,24)
• InChIKey: FXUMVFKWQOPVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalene-2-carbonyl)-octahydro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1-(naphthalene-2-carbonyl)-octahydroindole-2-carboxylic acid
• Synonyms: 1-[(naphthalen-2-yl)carbonyl]-octahydro-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09043961
• PubChem SID: 164323342
• PubChem CID: 16771656

CALCULATED PROPERTIES

• Acid pKa: 3.9850411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1174707
• LogD (pH = 7.4): 0.4737519
• Log P: 3.641365
• Molar Refractivity: 90.9641 cm^3
• Polarizability: 36.290184 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.769

Product Information

• Purity: 95%