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

• ChemBase ID: 211498
• Molecular Formular: C16H18ClN3O4
• Molecular Mass: 351.78482
• Monoisotopic Mass: 351.09858375
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C
• Canonical SMILES: O=C([C@@H](NC(=O)c1cc2c(n1C)ccc(c2)Cl)C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C16H18ClN3O4/c1-8(14(21)19-9(2)16(23)24)18-15(22)13-7-10-6-11(17)4-5-12(10)20(13)3/h4-9H,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t8-,9-/m0/s1
• InChIKey: YQISKTYQZVIPCD-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267408
• PubChem CID: 7069940

CALCULATED PROPERTIES

• Acid pKa: 3.684498
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.4095094
• LogD (pH = 7.4): -1.9073782
• Log P: 1.4042746
• Molar Refractivity: 88.5745 cm^3
• Polarizability: 34.830452 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