(2S)-1-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]propanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 213613
• Molecular Formular: C18H20ClN3O4
• Molecular Mass: 377.8221
• Monoisotopic Mass: 377.11423382
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C)C(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2c(n1C)ccc(c2)Cl)C
• InChI: InChI=1S/C18H20ClN3O4/c1-10(17(24)22-7-3-4-14(22)18(25)26)20-16(23)15-9-11-8-12(19)5-6-13(11)21(15)2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H,20,23)(H,25,26)/t10-,14-/m0/s1
• InChIKey: SRURUOMGBHAESL-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269523
• PubChem CID: 11871012

CALCULATED PROPERTIES

• Acid pKa: 3.7039697
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11803316
• LogD (pH = 7.4): -1.6269302
• Log P: 1.6769402
• Molar Refractivity: 96.2636 cm^3
• Polarizability: 37.777786 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds