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

• ChemBase ID: 224044
• Molecular Formular: C15H17BrN2O3
• Molecular Mass: 353.21108
• Monoisotopic Mass: 352.04225441
• SMILES: c12ccn(c1cccc2Br)CCC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1cccc2Br)NCCCC(=O)O
• InChI: InChI=1S/C15H17BrN2O3/c16-12-3-1-4-13-11(12)6-9-18(13)10-7-14(19)17-8-2-5-15(20)21/h1,3-4,6,9H,2,5,7-8,10H2,(H,17,19)(H,20,21)
• InChIKey: KRWDIVZDYBXOHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279954
• PubChem CID: 49652691

CALCULATED PROPERTIES

• Acid pKa: 4.481693
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.143092
• LogD (pH = 7.4): -0.62390316
• Log P: 2.1998231
• Molar Refractivity: 82.7059 cm^3
• Polarizability: 32.916473 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