2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide

C28H19F3N4O2S — CID 135351675

IUPAC2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(Nc1nc(C(F)(F)F)cs1)C(c1ccccc1)N1Cc2ccc(-c3ccc4[nH]ccc4c3)cc2C1=O
InChIInChI=1S/C28H19F3N4O2S/c29-28(30,31)23-15-38-27(33-23)34-25(36)24(16-4-2-1-3-5-16)35-14-20-7-6-18(13-21(20)26(35)37)17-8-9-22-19(12-17)10-11-32-22/h1-13,15,24,32H,14H2,(H,33,34,36)
InChIKeyZMFROLZSMMBNCY-UHFFFAOYSA-N
MW532.55 g/mol
LogP6.65
Rot. Bonds5

About 2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide

2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 135351675) has the molecular formula C28H19F3N4O2S and a molecular weight of 532.55 g/mol. Its IUPAC name is 2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
PubChem CID135351675
Molecular FormulaC28H19F3N4O2S
Molecular Weight532.55 g/mol
Exact Mass532.12
IUPAC Name2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(Nc1nc(C(F)(F)F)cs1)C(c1ccccc1)N1Cc2ccc(-c3ccc4[nH]ccc4c3)cc2C1=O
InChIInChI=1S/C28H19F3N4O2S/c29-28(30,31)23-15-38-27(33-23)34-25(36)24(16-4-2-1-3-5-16)35-14-20-7-6-18(13-21(20)26(35)37)17-8-9-22-19(12-17)10-11-32-22/h1-13,15,24,32H,14H2,(H,33,34,36)
InChIKeyZMFROLZSMMBNCY-UHFFFAOYSA-N
XLogP6.65
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide (CID 135351675) is 2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide is O=C(Nc1nc(C(F)(F)F)cs1)C(c1ccccc1)N1Cc2ccc(-c3ccc4[nH]ccc4c3)cc2C1=O.
What is the InChIKey of 2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is ZMFROLZSMMBNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N4O2S/c29-28(30,31)23-15-38-27(33-23)34-25(36)24(16-4-2-1-3-5-16)35-14-20-7-6-18(13-21(20)26(35)37)17-8-9-22-19(12-17)10-11-32-22/h1-13,15,24,32H,14H2,(H,33,34,36).
What are the key properties of 2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 532.55 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 135351675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).