2-[3-(4-bromo-1H-indol-1-yl)propanamido]acetic acid

• ChemBase ID: 223710
• Molecular Formular: C13H13BrN2O3
• Molecular Mass: 325.15792
• Monoisotopic Mass: 324.01095429
• SMILES: c12ccn(c1cccc2Br)CCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1cccc2Br)NCC(=O)O
• InChI: InChI=1S/C13H13BrN2O3/c14-10-2-1-3-11-9(10)4-6-16(11)7-5-12(17)15-8-13(18)19/h1-4,6H,5,7-8H2,(H,15,17)(H,18,19)
• InChIKey: VRZLCCGIMNWTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-bromo-1H-indol-1-yl)propanamido]acetic acid
• IUPAC Traditional name: [3-(4-bromoindol-1-yl)propanamido]acetic acid

Database IDs

• PubChem SID: 164279620
• PubChem CID: 49652433

CALCULATED PROPERTIES

• Acid pKa: 3.9350407
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.10220952
• LogD (pH = 7.4): -1.5209857
• Log P: 1.6741493
• Molar Refractivity: 73.2515 cm^3
• Polarizability: 29.271473 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds