4-[3-(1H-indol-1-yl)propanamido]butanoic acid

• ChemBase ID: 223644
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: n1(ccc2c1cccc2)CCC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1cccc2)NCCCC(=O)O
• InChI: InChI=1S/C15H18N2O3/c18-14(16-9-3-6-15(19)20)8-11-17-10-7-12-4-1-2-5-13(12)17/h1-2,4-5,7,10H,3,6,8-9,11H2,(H,16,18)(H,19,20)
• InChIKey: KFCBNRAPTYECSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-indol-1-yl)propanamido]butanoic acid
• IUPAC Traditional name: 4-[3-(indol-1-yl)propanamido]butanoic acid

Database IDs

• PubChem SID: 164279554
• PubChem CID: 49652384

CALCULATED PROPERTIES

• Acid pKa: 4.4844184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37681746
• LogD (pH = 7.4): -1.3904682
• Log P: 1.4310706
• Molar Refractivity: 75.0831 cm^3
• Polarizability: 30.135172 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds