5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

C17H13BrClF3N4O2S — CID 90449640

IUPAC5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESO=C(Nc1ncc(Cl)s1)N1CC2(CCN(C(=O)C(F)(F)F)C2)c2cc(Br)ccc21
InChIInChI=1S/C17H13BrClF3N4O2S/c18-9-1-2-11-10(5-9)16(3-4-25(7-16)13(27)17(20,21)22)8-26(11)15(28)24-14-23-6-12(19)29-14/h1-2,5-6H,3-4,7-8H2,(H,23,24,28)
InChIKeyWKOOKBMDOSROEJ-UHFFFAOYSA-N
MW509.74 g/mol
LogP4.64
Rot. Bonds1

About 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 90449640) has the molecular formula C17H13BrClF3N4O2S and a molecular weight of 509.74 g/mol. Its IUPAC name is 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
PubChem CID90449640
Molecular FormulaC17H13BrClF3N4O2S
Molecular Weight509.74 g/mol
Exact Mass507.96
IUPAC Name5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESO=C(Nc1ncc(Cl)s1)N1CC2(CCN(C(=O)C(F)(F)F)C2)c2cc(Br)ccc21
InChIInChI=1S/C17H13BrClF3N4O2S/c18-9-1-2-11-10(5-9)16(3-4-25(7-16)13(27)17(20,21)22)8-26(11)15(28)24-14-23-6-12(19)29-14/h1-2,5-6H,3-4,7-8H2,(H,23,24,28)
InChIKeyWKOOKBMDOSROEJ-UHFFFAOYSA-N
XLogP4.64
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.74
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The IUPAC name of 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (CID 90449640) is 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.
What is the SMILES notation for 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The canonical SMILES for 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is O=C(Nc1ncc(Cl)s1)N1CC2(CCN(C(=O)C(F)(F)F)C2)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The InChIKey is WKOOKBMDOSROEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClF3N4O2S/c18-9-1-2-11-10(5-9)16(3-4-25(7-16)13(27)17(20,21)22)8-26(11)15(28)24-14-23-6-12(19)29-14/h1-2,5-6H,3-4,7-8H2,(H,23,24,28).
What are the key properties of 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide has a molecular weight of 509.74 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is sourced from PubChem (CID 90449640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).