1-[(cyclopentylcarbamoyl)methyl]-1H-indole-4-carboxylic acid

• ChemBase ID: 282805
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: n1(c2c(cc1)c(C(=O)O)ccc2)CC(=O)NC1CCCC1
• Canonical SMILES: O=C(Cn1ccc2c1cccc2C(=O)O)NC1CCCC1
• InChI: InChI=1S/C16H18N2O3/c19-15(17-11-4-1-2-5-11)10-18-9-8-12-13(16(20)21)6-3-7-14(12)18/h3,6-9,11H,1-2,4-5,10H2,(H,17,19)(H,20,21)
• InChIKey: WAWQIIKUPRDHJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(cyclopentylcarbamoyl)methyl]-1H-indole-4-carboxylic acid
• IUPAC Traditional name: 1-[(cyclopentylcarbamoyl)methyl]indole-4-carboxylic acid
• Synonyms: 1-[(cyclopentylcarbamoyl)methyl]-1H-indole-4-carboxylic acid

Database IDs

• MDL Number: MFCD13650453
• PubChem SID: 180668336
• PubChem CID: 43316614

CALCULATED PROPERTIES

• Molar Refractivity: 78.5141 cm^3
• Polarizability: 31.228394 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.5363007
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24593611
• LogD (pH = 7.4): -1.161538
• Log P: 2.2026854

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.855

Product Information

• Purity: 95%