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

• ChemBase ID: 223769
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: n1(c2c(cc1)ccc(c2)OCc1ccccc1)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1cc(OCc1ccccc1)cc2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C22H23N3O5/c26-20(23-13-21(27)24-14-22(28)29)9-11-25-10-8-17-6-7-18(12-19(17)25)30-15-16-4-2-1-3-5-16/h1-8,10,12H,9,11,13-15H2,(H,23,26)(H,24,27)(H,28,29)
• InChIKey: LBNYIIYDZRUTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279679
• PubChem CID: 49652476

CALCULATED PROPERTIES

• Acid pKa: 3.5810437
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.54672456
• LogD (pH = 7.4): -1.9826471
• Log P: 1.3669153
• Molar Refractivity: 109.508 cm^3
• Polarizability: 43.45923 Å^3
• Polar Surface Area: 109.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds