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

• ChemBase ID: 222137
• Molecular Formular: C15H17N3O5
• Molecular Mass: 319.31258
• Monoisotopic Mass: 319.11682066
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C15H17N3O5/c1-23-11-2-3-12-10(6-11)4-5-18(12)9-14(20)16-7-13(19)17-8-15(21)22/h2-6H,7-9H2,1H3,(H,16,20)(H,17,19)(H,21,22)
• InChIKey: BFVLLOJQDMYEPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278047
• PubChem CID: 39377689

CALCULATED PROPERTIES

• Acid pKa: 3.6892066
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4038045
• LogD (pH = 7.4): -3.9043627
• Log P: -0.5945706
• Molar Refractivity: 80.196 cm^3
• Polarizability: 32.07166 Å^3
• Polar Surface Area: 109.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds