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

• ChemBase ID: 223247
• Molecular Formular: C14H15BrN2O3
• Molecular Mass: 339.1845
• Monoisotopic Mass: 338.02660435
• SMILES: c12ccn(c1cccc2Br)CCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1cccc2Br)NCCC(=O)O
• InChI: InChI=1S/C14H15BrN2O3/c15-11-2-1-3-12-10(11)5-8-17(12)9-6-13(18)16-7-4-14(19)20/h1-3,5,8H,4,6-7,9H2,(H,16,18)(H,19,20)
• InChIKey: QPVDMIAAVJCIOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279157
• PubChem CID: 49652084

CALCULATED PROPERTIES

• Acid pKa: 4.436268
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.81294286
• LogD (pH = 7.4): -0.94862026
• Log P: 1.911162
• Molar Refractivity: 77.9509 cm^3
• Polarizability: 31.09283 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds