2-{2-[2-(4-methyl-1H-indol-1-yl)acetamido]acetamido}acetic acid

• ChemBase ID: 223221
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: n1(c2c(cc1)c(ccc2)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cn1ccc2c1cccc2C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C15H17N3O4/c1-10-3-2-4-12-11(10)5-6-18(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: WYBSDMMWYNLRDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(4-methyl-1H-indol-1-yl)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-(4-methylindol-1-yl)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164279131
• PubChem CID: 49652067

CALCULATED PROPERTIES

• Acid pKa: 3.6971087
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7250779
• LogD (pH = 7.4): -3.2301152
• Log P: 0.07652209
• Molar Refractivity: 78.774 cm^3
• Polarizability: 31.29027 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds