5-[5-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

C32H37F3N4O7S3 — CID 66722659

IUPAC5-[5-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(CN(C)CCS(=O)(=O)c5ccccc5)c4)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H36N4O5S3.C2HF3O2/c1-3-42(38,39)34-11-9-21(10-12-34)28-18-32-29-26(28)16-22(17-27(29)30(31)35)23-15-24(40-20-23)19-33(2)13-14-41(36,37)25-7-5-4-6-8-25;3-2(4,5)1(6)7/h4-8,15-18,20-21,32H,3,9-14,19H2,1-2H3,(H2,31,35);(H,6,7)
InChIKeyVSAHJXPGLSIURK-UHFFFAOYSA-N
MW742.86 g/mol
LogP5.06
Rot. Bonds11

About 5-[5-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

5-[5-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66722659) has the molecular formula C32H37F3N4O7S3 and a molecular weight of 742.86 g/mol. Its IUPAC name is 5-[5-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[5-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66722659
Molecular FormulaC32H37F3N4O7S3
Molecular Weight742.86 g/mol
Exact Mass742.18
IUPAC Name5-[5-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(CN(C)CCS(=O)(=O)c5ccccc5)c4)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H36N4O5S3.C2HF3O2/c1-3-42(38,39)34-11-9-21(10-12-34)28-18-32-29-26(28)16-22(17-27(29)30(31)35)23-15-24(40-20-23)19-33(2)13-14-41(36,37)25-7-5-4-6-8-25;3-2(4,5)1(6)7/h4-8,15-18,20-21,32H,3,9-14,19H2,1-2H3,(H2,31,35);(H,6,7)
InChIKeyVSAHJXPGLSIURK-UHFFFAOYSA-N
XLogP5.06
TPSA170.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.86
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[5-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66722659) is 5-[5-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[5-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[5-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(CN(C)CCS(=O)(=O)c5ccccc5)c4)cc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[5-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VSAHJXPGLSIURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5S3.C2HF3O2/c1-3-42(38,39)34-11-9-21(10-12-34)28-18-32-29-26(28)16-22(17-27(29)30(31)35)23-15-24(40-20-23)19-33(2)13-14-41(36,37)25-7-5-4-6-8-25;3-2(4,5)1(6)7/h4-8,15-18,20-21,32H,3,9-14,19H2,1-2H3,(H2,31,35);(H,6,7).
What are the key properties of 5-[5-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
5-[5-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 742.86 g/mol, XLogP of 5.06, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66722659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).