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

• ChemBase ID: 223403
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: n1(c2c(cc1)cc(cc2)C)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1ccc(c2)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C16H19N3O4/c1-11-2-3-13-12(8-11)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: NOCNLYXQJLOTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279313
• PubChem CID: 49652199

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: 33.126072 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