1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate

C28H31F3N4O6S3 — CID 158461660

IUPAC1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate
SMILESCCN(c1cccc2cc(-c3ncc(CN4CCCC(C(=O)O)C4)s3)[nH]c12)S(=O)(=O)c1cccs1.CCOC(=O)C(F)(F)F
InChIInChI=1S/C24H26N4O4S3.C4H5F3O2/c1-2-28(35(31,32)21-9-5-11-33-21)20-8-3-6-16-12-19(26-22(16)20)23-25-13-18(34-23)15-27-10-4-7-17(14-27)24(29)30;1-2-9-3(8)4(5,6)7/h3,5-6,8-9,11-13,17,26H,2,4,7,10,14-15H2,1H3,(H,29,30);2H2,1H3
InChIKeyHFGDLNYVESBZEN-UHFFFAOYSA-N
MW672.77 g/mol
LogP5.98
Rot. Bonds9

About 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate

1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate (PubChem CID 158461660) has the molecular formula C28H31F3N4O6S3 and a molecular weight of 672.77 g/mol. Its IUPAC name is 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate
PubChem CID158461660
Molecular FormulaC28H31F3N4O6S3
Molecular Weight672.77 g/mol
Exact Mass672.14
IUPAC Name1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate
SMILESCCN(c1cccc2cc(-c3ncc(CN4CCCC(C(=O)O)C4)s3)[nH]c12)S(=O)(=O)c1cccs1.CCOC(=O)C(F)(F)F
InChIInChI=1S/C24H26N4O4S3.C4H5F3O2/c1-2-28(35(31,32)21-9-5-11-33-21)20-8-3-6-16-12-19(26-22(16)20)23-25-13-18(34-23)15-27-10-4-7-17(14-27)24(29)30;1-2-9-3(8)4(5,6)7/h3,5-6,8-9,11-13,17,26H,2,4,7,10,14-15H2,1H3,(H,29,30);2H2,1H3
InChIKeyHFGDLNYVESBZEN-UHFFFAOYSA-N
XLogP5.98
TPSA132.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.77
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate (CID 158461660) is 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate is CCN(c1cccc2cc(-c3ncc(CN4CCCC(C(=O)O)C4)s3)[nH]c12)S(=O)(=O)c1cccs1.CCOC(=O)C(F)(F)F.
What is the InChIKey of 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate?
The InChIKey is HFGDLNYVESBZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S3.C4H5F3O2/c1-2-28(35(31,32)21-9-5-11-33-21)20-8-3-6-16-12-19(26-22(16)20)23-25-13-18(34-23)15-27-10-4-7-17(14-27)24(29)30;1-2-9-3(8)4(5,6)7/h3,5-6,8-9,11-13,17,26H,2,4,7,10,14-15H2,1H3,(H,29,30);2H2,1H3.
What are the key properties of 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate?
1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate has a molecular weight of 672.77 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 158461660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).