1-[2-(1H-indol-3-yl)acetamido]cyclopentane-1-carboxylic acid

• ChemBase ID: 262806
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NC1(C(=O)O)CCCC1
• Canonical SMILES: O=C(NC1(CCCC1)C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H18N2O3/c19-14(18-16(15(20)21)7-3-4-8-16)9-11-10-17-13-6-2-1-5-12(11)13/h1-2,5-6,10,17H,3-4,7-9H2,(H,18,19)(H,20,21)
• InChIKey: GYHIPQRVHMZRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-indol-3-yl)acetamido]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[2-(1H-indol-3-yl)acetamido]cyclopentane-1-carboxylic acid
• Synonyms: 1-[2-(1H-indol-3-yl)acetamido]cyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD13195887
• PubChem SID: 164318716
• PubChem CID: 24968296

CALCULATED PROPERTIES

• Acid pKa: 4.041636
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7177703
• LogD (pH = 7.4): -0.9473821
• Log P: 2.187322
• Molar Refractivity: 77.7086 cm^3
• Polarizability: 31.24667 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.139

Product Information

• Purity: 95%