N-[5-amino-4-(1,3-benzothiazol-2-yl)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]-1H-indole-3-carboxamide

• ChemBase ID: 229797
• Molecular Formular: C20H15N5O2S
• Molecular Mass: 389.4304
• Monoisotopic Mass: 389.09464575
• SMILES: C1(=C(N(NC(=O)c2c[nH]c3c2cccc3)CC1=O)N)c1nc2c(s1)cccc2
• Canonical SMILES: O=C1CN(C(=C1c1nc2c(s1)cccc2)N)NC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H15N5O2S/c21-18-17(20-23-14-7-3-4-8-16(14)28-20)15(26)10-25(18)24-19(27)12-9-22-13-6-2-1-5-11(12)13/h1-9,22H,10,21H2,(H,24,27)
• InChIKey: QLPJOBBIJIWDOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-amino-4-(1,3-benzothiazol-2-yl)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]-1H-indole-3-carboxamide
• IUPAC Traditional name: N-[2-amino-3-(1,3-benzothiazol-2-yl)-4-oxo-5H-pyrrol-1-yl]-1H-indole-3-carboxamide
• Synonyms: 1H-Indole-3-carboxylic acid (5-amino-4-benzothiazol-2-yl-3-oxo-2,3-dihydro-pyrrol-1-yl)-amide

Database IDs

• MDL Number: MFCD03157885
• PubChem SID: 164285707
• PubChem CID: 2353771

CALCULATED PROPERTIES

• Acid pKa: 5.651549
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3488784
• LogD (pH = 7.4): 0.85621125
• Log P: 2.5804691
• Molar Refractivity: 115.2521 cm^3
• Polarizability: 42.073505 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%