N-(2-hydroxyphenyl)-octahydro-1H-indole-2-carboxamide

• ChemBase ID: 264844
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: N1C(C(=O)Nc2c(O)cccc2)CC2C1CCCC2
• Canonical SMILES: O=C(C1CC2C(N1)CCCC2)Nc1ccccc1O
• InChI: InChI=1S/C15H20N2O2/c18-14-8-4-3-7-12(14)17-15(19)13-9-10-5-1-2-6-11(10)16-13/h3-4,7-8,10-11,13,16,18H,1-2,5-6,9H2,(H,17,19)
• InChIKey: FYSOHJDRUMJJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyphenyl)-octahydro-1H-indole-2-carboxamide
• IUPAC Traditional name: N-(2-hydroxyphenyl)-octahydro-1H-indole-2-carboxamide
• Synonyms: N-(2-hydroxyphenyl)-octahydro-1H-indole-2-carboxamide

Database IDs

• MDL Number: MFCD14705649
• PubChem SID: 164320754
• PubChem CID: 47002300

CALCULATED PROPERTIES

• Acid pKa: 8.6934595
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8569316
• LogD (pH = 7.4): 0.20782912
• Log P: 1.2824725
• Molar Refractivity: 74.5357 cm^3
• Polarizability: 28.771662 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.259

Product Information

• Purity: 95%