[1-(benzenesulfonyl)-5-methoxy-4-(piperazin-1-ylmethyl)-2-(thiophen-2-ylmethylcarbamoyl)indol-3-yl] 2,2,2-trifluoroacetate

C28H27F3N4O6S2 — CID 68716477

IUPAC[1-(benzenesulfonyl)-5-methoxy-4-(piperazin-1-ylmethyl)-2-(thiophen-2-ylmethylcarbamoyl)indol-3-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc2c(c1CN1CCNCC1)c(OC(=O)C(F)(F)F)c(C(=O)NCc1cccs1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H27F3N4O6S2/c1-40-22-10-9-21-23(20(22)17-34-13-11-32-12-14-34)25(41-27(37)28(29,30)31)24(26(36)33-16-18-6-5-15-42-18)35(21)43(38,39)19-7-3-2-4-8-19/h2-10,15,32H,11-14,16-17H2,1H3,(H,33,36)
InChIKeyUCWADMWBNXIKKN-UHFFFAOYSA-N
MW636.67 g/mol
LogP3.75
Rot. Bonds9

About [1-(benzenesulfonyl)-5-methoxy-4-(piperazin-1-ylmethyl)-2-(thiophen-2-ylmethylcarbamoyl)indol-3-yl] 2,2,2-trifluoroacetate

[1-(benzenesulfonyl)-5-methoxy-4-(piperazin-1-ylmethyl)-2-(thiophen-2-ylmethylcarbamoyl)indol-3-yl] 2,2,2-trifluoroacetate (PubChem CID 68716477) has the molecular formula C28H27F3N4O6S2 and a molecular weight of 636.67 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-methoxy-4-(piperazin-1-ylmethyl)-2-(thiophen-2-ylmethylcarbamoyl)indol-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-5-methoxy-4-(piperazin-1-ylmethyl)-2-(thiophen-2-ylmethylcarbamoyl)indol-3-yl] 2,2,2-trifluoroacetate
PubChem CID68716477
Molecular FormulaC28H27F3N4O6S2
Molecular Weight636.67 g/mol
Exact Mass636.13
IUPAC Name[1-(benzenesulfonyl)-5-methoxy-4-(piperazin-1-ylmethyl)-2-(thiophen-2-ylmethylcarbamoyl)indol-3-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc2c(c1CN1CCNCC1)c(OC(=O)C(F)(F)F)c(C(=O)NCc1cccs1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H27F3N4O6S2/c1-40-22-10-9-21-23(20(22)17-34-13-11-32-12-14-34)25(41-27(37)28(29,30)31)24(26(36)33-16-18-6-5-15-42-18)35(21)43(38,39)19-7-3-2-4-8-19/h2-10,15,32H,11-14,16-17H2,1H3,(H,33,36)
InChIKeyUCWADMWBNXIKKN-UHFFFAOYSA-N
XLogP3.75
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.67
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl 4-[[1-(benzenesulfonyl)-5-methoxy-2-(thiophen-2-ylmethylcarbamoyl)indol-4-yl]methyl]piperazine-1-carboxylate
CID 90870679
[1-(benzenesulfonyl)-5-ethoxy-4-(piperazin-1-ylmethyl)indol-2-yl] 2,2,2-trifluoroacetate
CID 140523139
2-hydroxy-3-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 43242463
4-chloro-1-methyl-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4772994
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 30959496
2,3-dimethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 17173324
1-(thiophen-2-ylmethyl)piperazine
CID 566208
1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;4-[[1-(benzenesulfonyl)-5-methoxyindol-4-yl]methyl]piperazine-1-carboxylic acid
CID 87611974
4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid
CID 68712147
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 30733019
5-chloro-2-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 887260
5-amino-2-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 61093193

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-5-methoxy-4-(piperazin-1-ylmethyl)-2-(thiophen-2-ylmethylcarbamoyl)indol-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(benzenesulfonyl)-5-methoxy-4-(piperazin-1-ylmethyl)-2-(thiophen-2-ylmethylcarbamoyl)indol-3-yl] 2,2,2-trifluoroacetate (CID 68716477) is [1-(benzenesulfonyl)-5-methoxy-4-(piperazin-1-ylmethyl)-2-(thiophen-2-ylmethylcarbamoyl)indol-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(benzenesulfonyl)-5-methoxy-4-(piperazin-1-ylmethyl)-2-(thiophen-2-ylmethylcarbamoyl)indol-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(benzenesulfonyl)-5-methoxy-4-(piperazin-1-ylmethyl)-2-(thiophen-2-ylmethylcarbamoyl)indol-3-yl] 2,2,2-trifluoroacetate is COc1ccc2c(c1CN1CCNCC1)c(OC(=O)C(F)(F)F)c(C(=O)NCc1cccs1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)-5-methoxy-4-(piperazin-1-ylmethyl)-2-(thiophen-2-ylmethylcarbamoyl)indol-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is UCWADMWBNXIKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O6S2/c1-40-22-10-9-21-23(20(22)17-34-13-11-32-12-14-34)25(41-27(37)28(29,30)31)24(26(36)33-16-18-6-5-15-42-18)35(21)43(38,39)19-7-3-2-4-8-19/h2-10,15,32H,11-14,16-17H2,1H3,(H,33,36).
What are the key properties of [1-(benzenesulfonyl)-5-methoxy-4-(piperazin-1-ylmethyl)-2-(thiophen-2-ylmethylcarbamoyl)indol-3-yl] 2,2,2-trifluoroacetate?
[1-(benzenesulfonyl)-5-methoxy-4-(piperazin-1-ylmethyl)-2-(thiophen-2-ylmethylcarbamoyl)indol-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 636.67 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-5-methoxy-4-(piperazin-1-ylmethyl)-2-(thiophen-2-ylmethylcarbamoyl)indol-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68716477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).