methyl 2-[(3-formyl-2,2-dimethyl-1,3-thiazolidin-4-yl)formamido]-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 192363
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: N1(C(C(=O)NC(C(=O)OC)Cc2c[nH]c3c2cccc3)CSC1(C)C)C=O
• Canonical SMILES: O=CN1C(CSC1(C)C)C(=O)NC(C(=O)OC)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N3O4S/c1-19(2)22(11-23)16(10-27-19)17(24)21-15(18(25)26-3)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9,11,15-16,20H,8,10H2,1-3H3,(H,21,24)
• InChIKey: CASMUKXRBRJMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3-formyl-2,2-dimethyl-1,3-thiazolidin-4-yl)formamido]-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl 2-[(3-formyl-2,2-dimethyl-1,3-thiazolidin-4-yl)formamido]-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164248273
• PubChem CID: 3742742

CALCULATED PROPERTIES

• Acid pKa: 12.257705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3199748
• LogD (pH = 7.4): 1.3199697
• Log P: 1.319975
• Molar Refractivity: 103.3488 cm^3
• Polarizability: 41.314663 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds