1-[2-(thiophen-3-yl)acetyl]-octahydro-1H-indole-2-carboxylic acid

• ChemBase ID: 267388
• Molecular Formular: C15H19NO3S
• Molecular Mass: 293.38126
• Monoisotopic Mass: 293.10856447
• SMILES: N1(C(CC2C1CCCC2)C(=O)O)C(=O)Cc1cscc1
• Canonical SMILES: OC(=O)C1CC2C(N1C(=O)Cc1cscc1)CCCC2
• InChI: InChI=1S/C15H19NO3S/c17-14(7-10-5-6-20-9-10)16-12-4-2-1-3-11(12)8-13(16)15(18)19/h5-6,9,11-13H,1-4,7-8H2,(H,18,19)
• InChIKey: OPAYGRQOPZORSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(thiophen-3-yl)acetyl]-octahydro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1-[2-(thiophen-3-yl)acetyl]-octahydroindole-2-carboxylic acid
• Synonyms: 1-[2-(thiophen-3-yl)acetyl]-octahydro-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD13559598
• PubChem SID: 164323298
• PubChem CID: 43183467

CALCULATED PROPERTIES

• Acid pKa: 4.4329185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3112036
• LogD (pH = 7.4): -0.4499146
• Log P: 2.4124956
• Molar Refractivity: 75.6711 cm^3
• Polarizability: 29.54991 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%