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

C16H16ClFN4O3S2 — CID 90449783

IUPAC5-chloro-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCS(=O)(=O)N1CCC2(CN(C(=O)Nc3ncc(F)s3)c3ccc(Cl)cc32)C1
InChIInChI=1S/C16H16ClFN4O3S2/c1-27(24,25)21-5-4-16(8-21)9-22(12-3-2-10(17)6-11(12)16)15(23)20-14-19-7-13(18)26-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,20,23)
InChIKeyBQCJGOMJMKAFQQ-UHFFFAOYSA-N
MW430.91 g/mol
LogP2.89
Rot. Bonds2

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

5-chloro-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 90449783) has the molecular formula C16H16ClFN4O3S2 and a molecular weight of 430.91 g/mol. Its IUPAC name is 5-chloro-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
PubChem CID90449783
Molecular FormulaC16H16ClFN4O3S2
Molecular Weight430.91 g/mol
Exact Mass430.03
IUPAC Name5-chloro-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCS(=O)(=O)N1CCC2(CN(C(=O)Nc3ncc(F)s3)c3ccc(Cl)cc32)C1
InChIInChI=1S/C16H16ClFN4O3S2/c1-27(24,25)21-5-4-16(8-21)9-22(12-3-2-10(17)6-11(12)16)15(23)20-14-19-7-13(18)26-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,20,23)
InChIKeyBQCJGOMJMKAFQQ-UHFFFAOYSA-N
XLogP2.89
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The IUPAC name of 5-chloro-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (CID 90449783) is 5-chloro-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.
What is the SMILES notation for 5-chloro-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The canonical SMILES for 5-chloro-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is CS(=O)(=O)N1CCC2(CN(C(=O)Nc3ncc(F)s3)c3ccc(Cl)cc32)C1.
What is the InChIKey of 5-chloro-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The InChIKey is BQCJGOMJMKAFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O3S2/c1-27(24,25)21-5-4-16(8-21)9-22(12-3-2-10(17)6-11(12)16)15(23)20-14-19-7-13(18)26-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,20,23).
What are the key properties of 5-chloro-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
5-chloro-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide has a molecular weight of 430.91 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is sourced from PubChem (CID 90449783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).