tert-butyl 4-[[1-(benzenesulfonyl)-5-methoxy-2-(thiophen-2-ylmethylcarbamoyl)indol-4-yl]methyl]piperazine-1-carboxylate

C31H36N4O6S2 — CID 90870679

IUPACtert-butyl 4-[[1-(benzenesulfonyl)-5-methoxy-2-(thiophen-2-ylmethylcarbamoyl)indol-4-yl]methyl]piperazine-1-carboxylate
SMILESCOc1ccc2c(cc(C(=O)NCc3cccs3)n2S(=O)(=O)c2ccccc2)c1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H36N4O6S2/c1-31(2,3)41-30(37)34-16-14-33(15-17-34)21-25-24-19-27(29(36)32-20-22-9-8-18-42-22)35(26(24)12-13-28(25)40-4)43(38,39)23-10-6-5-7-11-23/h5-13,18-19H,14-17,20-21H2,1-4H3,(H,32,36)
InChIKeyHLCMYUTYCWIYST-UHFFFAOYSA-N
MW624.79 g/mol
LogP4.93
Rot. Bonds8

About tert-butyl 4-[[1-(benzenesulfonyl)-5-methoxy-2-(thiophen-2-ylmethylcarbamoyl)indol-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-(benzenesulfonyl)-5-methoxy-2-(thiophen-2-ylmethylcarbamoyl)indol-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 90870679) has the molecular formula C31H36N4O6S2 and a molecular weight of 624.79 g/mol. Its IUPAC name is tert-butyl 4-[[1-(benzenesulfonyl)-5-methoxy-2-(thiophen-2-ylmethylcarbamoyl)indol-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(benzenesulfonyl)-5-methoxy-2-(thiophen-2-ylmethylcarbamoyl)indol-4-yl]methyl]piperazine-1-carboxylate
PubChem CID90870679
Molecular FormulaC31H36N4O6S2
Molecular Weight624.79 g/mol
Exact Mass624.21
IUPAC Nametert-butyl 4-[[1-(benzenesulfonyl)-5-methoxy-2-(thiophen-2-ylmethylcarbamoyl)indol-4-yl]methyl]piperazine-1-carboxylate
SMILESCOc1ccc2c(cc(C(=O)NCc3cccs3)n2S(=O)(=O)c2ccccc2)c1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H36N4O6S2/c1-31(2,3)41-30(37)34-16-14-33(15-17-34)21-25-24-19-27(29(36)32-20-22-9-8-18-42-22)35(26(24)12-13-28(25)40-4)43(38,39)23-10-6-5-7-11-23/h5-13,18-19H,14-17,20-21H2,1-4H3,(H,32,36)
InChIKeyHLCMYUTYCWIYST-UHFFFAOYSA-N
XLogP4.93
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.79
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(benzenesulfonyl)-5-methoxy-2-(thiophen-2-ylmethylcarbamoyl)indol-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(benzenesulfonyl)-5-methoxy-2-(thiophen-2-ylmethylcarbamoyl)indol-4-yl]methyl]piperazine-1-carboxylate (CID 90870679) is tert-butyl 4-[[1-(benzenesulfonyl)-5-methoxy-2-(thiophen-2-ylmethylcarbamoyl)indol-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(benzenesulfonyl)-5-methoxy-2-(thiophen-2-ylmethylcarbamoyl)indol-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(benzenesulfonyl)-5-methoxy-2-(thiophen-2-ylmethylcarbamoyl)indol-4-yl]methyl]piperazine-1-carboxylate is COc1ccc2c(cc(C(=O)NCc3cccs3)n2S(=O)(=O)c2ccccc2)c1CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[1-(benzenesulfonyl)-5-methoxy-2-(thiophen-2-ylmethylcarbamoyl)indol-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is HLCMYUTYCWIYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6S2/c1-31(2,3)41-30(37)34-16-14-33(15-17-34)21-25-24-19-27(29(36)32-20-22-9-8-18-42-22)35(26(24)12-13-28(25)40-4)43(38,39)23-10-6-5-7-11-23/h5-13,18-19H,14-17,20-21H2,1-4H3,(H,32,36).
What are the key properties of tert-butyl 4-[[1-(benzenesulfonyl)-5-methoxy-2-(thiophen-2-ylmethylcarbamoyl)indol-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-(benzenesulfonyl)-5-methoxy-2-(thiophen-2-ylmethylcarbamoyl)indol-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 624.79 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(benzenesulfonyl)-5-methoxy-2-(thiophen-2-ylmethylcarbamoyl)indol-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 90870679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).