[5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate

C31H36N4O5S2 — CID 67043844

IUPAC[5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
SMILESCc1ccc2c(c1)C(OC(=O)N1CCN(C3CCN(C)CC3)CC1)(c1ccccc1C)C(=O)N2S(=O)(=O)c1cccs1
InChIInChI=1S/C31H36N4O5S2/c1-22-10-11-27-26(21-22)31(25-8-5-4-7-23(25)2,29(36)35(27)42(38,39)28-9-6-20-41-28)40-30(37)34-18-16-33(17-19-34)24-12-14-32(3)15-13-24/h4-11,20-21,24H,12-19H2,1-3H3
InChIKeyLSORKXYKJOQADW-UHFFFAOYSA-N
MW608.79 g/mol
LogP4.19
Rot. Bonds5

About [5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate

[5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate (PubChem CID 67043844) has the molecular formula C31H36N4O5S2 and a molecular weight of 608.79 g/mol. Its IUPAC name is [5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
PubChem CID67043844
Molecular FormulaC31H36N4O5S2
Molecular Weight608.79 g/mol
Exact Mass608.21
IUPAC Name[5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
SMILESCc1ccc2c(c1)C(OC(=O)N1CCN(C3CCN(C)CC3)CC1)(c1ccccc1C)C(=O)N2S(=O)(=O)c1cccs1
InChIInChI=1S/C31H36N4O5S2/c1-22-10-11-27-26(21-22)31(25-8-5-4-7-23(25)2,29(36)35(27)42(38,39)28-9-6-20-41-28)40-30(37)34-18-16-33(17-19-34)24-12-14-32(3)15-13-24/h4-11,20-21,24H,12-19H2,1-3H3
InChIKeyLSORKXYKJOQADW-UHFFFAOYSA-N
XLogP4.19
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.79
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of [5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate (CID 67043844) is [5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for [5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for [5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate is Cc1ccc2c(c1)C(OC(=O)N1CCN(C3CCN(C)CC3)CC1)(c1ccccc1C)C(=O)N2S(=O)(=O)c1cccs1.
What is the InChIKey of [5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The InChIKey is LSORKXYKJOQADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S2/c1-22-10-11-27-26(21-22)31(25-8-5-4-7-23(25)2,29(36)35(27)42(38,39)28-9-6-20-41-28)40-30(37)34-18-16-33(17-19-34)24-12-14-32(3)15-13-24/h4-11,20-21,24H,12-19H2,1-3H3.
What are the key properties of [5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
[5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate has a molecular weight of 608.79 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 67043844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).