2-{2-[3-(4-methyl-1H-indol-1-yl)propanamido]acetamido}acetic acid

• ChemBase ID: 223635
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: n1(c2c(cc1)c(ccc2)C)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1cccc2C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C16H19N3O4/c1-11-3-2-4-13-12(11)5-7-19(13)8-6-14(20)17-9-15(21)18-10-16(22)23/h2-5,7H,6,8-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)
• InChIKey: IRMJFGTVQMEGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(4-methyl-1H-indol-1-yl)propanamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[3-(4-methylindol-1-yl)propanamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164279545
• PubChem CID: 49652377

CALCULATED PROPERTIES

• Acid pKa: 3.5810437
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.600105
• LogD (pH = 7.4): -3.0360267
• Log P: 0.31353483
• Molar Refractivity: 83.4734 cm^3
• Polarizability: 33.12655 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