2-{2-[3-(6-bromo-1H-indol-1-yl)propanamido]acetamido}acetic acid

• ChemBase ID: 221502
• Molecular Formular: C15H16BrN3O4
• Molecular Mass: 382.20924
• Monoisotopic Mass: 381.03241801
• SMILES: n1(c2c(cc1)ccc(c2)Br)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1cc(Br)cc2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C15H16BrN3O4/c16-11-2-1-10-3-5-19(12(10)7-11)6-4-13(20)17-8-14(21)18-9-15(22)23/h1-3,5,7H,4,6,8-9H2,(H,17,20)(H,18,21)(H,22,23)
• InChIKey: WGWIAPGWRJOAFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(6-bromo-1H-indol-1-yl)propanamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[3-(6-bromoindol-1-yl)propanamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164277412
• PubChem CID: 29147507

CALCULATED PROPERTIES

• Acid pKa: 3.5810437
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3447738
• LogD (pH = 7.4): -2.7807002
• Log P: 0.5688661
• Molar Refractivity: 86.055 cm^3
• Polarizability: 34.223022 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds