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

C31H35Cl2N5O5S2 — CID 67043830

IUPAC[5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
SMILESCc1ccccc1C1(OC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2cccs2)c2ccc(C#N)cc21.Cl.Cl
InChIInChI=1S/C31H33N5O5S2.2ClH/c1-22-6-3-4-7-25(22)31(41-30(38)35-17-15-34(16-18-35)24-11-13-33(2)14-12-24)26-20-23(21-32)9-10-27(26)36(29(31)37)43(39,40)28-8-5-19-42-28;;/h3-10,19-20,24H,11-18H2,1-2H3;2*1H
InChIKeyGJRSWLSPXCQVQL-UHFFFAOYSA-N
MW692.69 g/mol
LogP4.60
Rot. Bonds5

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

[5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride (PubChem CID 67043830) has the molecular formula C31H35Cl2N5O5S2 and a molecular weight of 692.69 g/mol. Its IUPAC name is [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Name[5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
PubChem CID67043830
Molecular FormulaC31H35Cl2N5O5S2
Molecular Weight692.69 g/mol
Exact Mass691.15
IUPAC Name[5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
SMILESCc1ccccc1C1(OC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2cccs2)c2ccc(C#N)cc21.Cl.Cl
InChIInChI=1S/C31H33N5O5S2.2ClH/c1-22-6-3-4-7-25(22)31(41-30(38)35-17-15-34(16-18-35)24-11-13-33(2)14-12-24)26-20-23(21-32)9-10-27(26)36(29(31)37)43(39,40)28-8-5-19-42-28;;/h3-10,19-20,24H,11-18H2,1-2H3;2*1H
InChIKeyGJRSWLSPXCQVQL-UHFFFAOYSA-N
XLogP4.60
TPSA114.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.69
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride?
The IUPAC name of [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride (CID 67043830) is [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride.
What is the SMILES notation for [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride?
The canonical SMILES for [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride is Cc1ccccc1C1(OC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2cccs2)c2ccc(C#N)cc21.Cl.Cl.
What is the InChIKey of [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride?
The InChIKey is GJRSWLSPXCQVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5S2.2ClH/c1-22-6-3-4-7-25(22)31(41-30(38)35-17-15-34(16-18-35)24-11-13-33(2)14-12-24)26-20-23(21-32)9-10-27(26)36(29(31)37)43(39,40)28-8-5-19-42-28;;/h3-10,19-20,24H,11-18H2,1-2H3;2*1H.
What are the key properties of [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride?
[5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride has a molecular weight of 692.69 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 67043830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).