2-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]propanamido]acetic acid

• ChemBase ID: 212861
• Molecular Formular: C15H16ClN3O4
• Molecular Mass: 337.75824
• Monoisotopic Mass: 337.08293369
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C)C(=O)N[C@H](C(=O)NCC(=O)O)C
• Canonical SMILES: OC(=O)CNC(=O)[C@@H](NC(=O)c1cc2c(n1C)ccc(c2)Cl)C
• InChI: InChI=1S/C15H16ClN3O4/c1-8(14(22)17-7-13(20)21)18-15(23)12-6-9-5-10(16)3-4-11(9)19(12)2/h3-6,8H,7H2,1-2H3,(H,17,22)(H,18,23)(H,20,21)/t8-/m0/s1
• InChIKey: GFYULBSOBQVUJH-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]propanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-[(5-chloro-1-methylindol-2-yl)formamido]propanamido]acetic acid

Database IDs

• PubChem SID: 164268771
• PubChem CID: 7070087

CALCULATED PROPERTIES

• Acid pKa: 3.6501274
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0114689
• LogD (pH = 7.4): -2.4893725
• Log P: 0.8355104
• Molar Refractivity: 84.0806 cm^3
• Polarizability: 33.000664 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds