4-{3-[6-(benzyloxy)-1H-indol-1-yl]propanamido}butanoic acid

• ChemBase ID: 223416
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: n1(c2c(cc1)ccc(c2)OCc1ccccc1)CCC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1cc(OCc1ccccc1)cc2)NCCCC(=O)O
• InChI: InChI=1S/C22H24N2O4/c25-21(23-12-4-7-22(26)27)11-14-24-13-10-18-8-9-19(15-20(18)24)28-16-17-5-2-1-3-6-17/h1-3,5-6,8-10,13,15H,4,7,11-12,14,16H2,(H,23,25)(H,26,27)
• InChIKey: LWFNHSKLQBBASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[6-(benzyloxy)-1H-indol-1-yl]propanamido}butanoic acid
• IUPAC Traditional name: 4-{3-[6-(benzyloxy)indol-1-yl]propanamido}butanoic acid

Database IDs

• PubChem SID: 164279326
• PubChem CID: 49652209

CALCULATED PROPERTIES

• Acid pKa: 4.486116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9451622
• LogD (pH = 7.4): 0.1776976
• Log P: 2.9978726
• Molar Refractivity: 106.1589 cm^3
• Polarizability: 42.243755 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds