1-(4-chlorobenzoyl)-octahydro-1H-indole-2-carboxylic acid

• ChemBase ID: 267429
• Molecular Formular: C16H18ClNO3
• Molecular Mass: 307.77202
• Monoisotopic Mass: 307.09752112
• SMILES: N1(C(CC2C1CCCC2)C(=O)O)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C1CC2C(N1C(=O)c1ccc(cc1)Cl)CCCC2
• InChI: InChI=1S/C16H18ClNO3/c17-12-7-5-10(6-8-12)15(19)18-13-4-2-1-3-11(13)9-14(18)16(20)21/h5-8,11,13-14H,1-4,9H2,(H,20,21)
• InChIKey: CGFIVURAFDUSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzoyl)-octahydro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorobenzoyl)-octahydroindole-2-carboxylic acid
• Synonyms: 1-[(4-chlorophenyl)carbonyl]-octahydro-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09045539
• PubChem SID: 164323339
• PubChem CID: 16773202

CALCULATED PROPERTIES

• Acid pKa: 3.6725762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4305289
• LogD (pH = 7.4): -0.060423516
• Log P: 3.255933
• Molar Refractivity: 79.3187 cm^3
• Polarizability: 30.710678 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.384

Product Information

• Purity: 95%