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

• ChemBase ID: 223473
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: n1(ccc2c1cccc2)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1cccc2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C15H17N3O4/c19-13(16-9-14(20)17-10-15(21)22)6-8-18-7-5-11-3-1-2-4-12(11)18/h1-5,7H,6,8-10H2,(H,16,19)(H,17,20)(H,21,22)
• InChIKey: LMUNAYUSFRDXLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279383
• PubChem CID: 49652253

CALCULATED PROPERTIES

• Acid pKa: 3.5810437
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1135263
• LogD (pH = 7.4): -3.5494483
• Log P: -0.19988656
• Molar Refractivity: 78.4322 cm^3
• Polarizability: 31.366623 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds