2-{2-[3-(5-methoxy-1H-indol-1-yl)propanamido]acetamido}acetic acid

• ChemBase ID: 221834
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C16H19N3O5/c1-24-12-2-3-13-11(8-12)4-6-19(13)7-5-14(20)17-9-15(21)18-10-16(22)23/h2-4,6,8H,5,7,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)
• InChIKey: IEFAQYADKJRFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(5-methoxy-1H-indol-1-yl)propanamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[3-(5-methoxyindol-1-yl)propanamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164277744
• PubChem CID: 29148392

CALCULATED PROPERTIES

• Acid pKa: 3.5810437
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2711976
• LogD (pH = 7.4): -3.7071204
• Log P: -0.35755783
• Molar Refractivity: 84.8954 cm^3
• Polarizability: 33.90459 Å^3
• Polar Surface Area: 109.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds