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

C17H18BrClN4O3S2 — CID 90449413

IUPAC5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-ethylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCCS(=O)(=O)N1CCC2(CN(C(=O)Nc3ncc(Cl)s3)c3ccc(Br)cc32)C1
InChIInChI=1S/C17H18BrClN4O3S2/c1-2-28(25,26)22-6-5-17(9-22)10-23(13-4-3-11(18)7-12(13)17)16(24)21-15-20-8-14(19)27-15/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,20,21,24)
InChIKeyBIQYCYVZIUMLLE-UHFFFAOYSA-N
MW505.85 g/mol
LogP3.90
Rot. Bonds3

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

5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-ethylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 90449413) has the molecular formula C17H18BrClN4O3S2 and a molecular weight of 505.85 g/mol. Its IUPAC name is 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-ethylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-ethylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
PubChem CID90449413
Molecular FormulaC17H18BrClN4O3S2
Molecular Weight505.85 g/mol
Exact Mass503.97
IUPAC Name5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-ethylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCCS(=O)(=O)N1CCC2(CN(C(=O)Nc3ncc(Cl)s3)c3ccc(Br)cc32)C1
InChIInChI=1S/C17H18BrClN4O3S2/c1-2-28(25,26)22-6-5-17(9-22)10-23(13-4-3-11(18)7-12(13)17)16(24)21-15-20-8-14(19)27-15/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,20,21,24)
InChIKeyBIQYCYVZIUMLLE-UHFFFAOYSA-N
XLogP3.90
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.85
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-ethylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The IUPAC name of 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-ethylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (CID 90449413) is 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-ethylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.
What is the SMILES notation for 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-ethylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The canonical SMILES for 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-ethylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is CCS(=O)(=O)N1CCC2(CN(C(=O)Nc3ncc(Cl)s3)c3ccc(Br)cc32)C1.
What is the InChIKey of 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-ethylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The InChIKey is BIQYCYVZIUMLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN4O3S2/c1-2-28(25,26)22-6-5-17(9-22)10-23(13-4-3-11(18)7-12(13)17)16(24)21-15-20-8-14(19)27-15/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,20,21,24).
What are the key properties of 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-ethylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-ethylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide has a molecular weight of 505.85 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-ethylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is sourced from PubChem (CID 90449413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).