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

C31H35F3N4O5S2 — CID 66723529

IUPAC5-[5-[[benzyl(methyl)amino]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)Cc5ccccc5)c4)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H34N4O3S2.C2HF3O2/c1-3-38(35,36)33-11-9-21(10-12-33)27-16-31-28-25(27)14-22(15-26(28)29(30)34)23-13-24(37-19-23)18-32(2)17-20-7-5-4-6-8-20;3-2(4,5)1(6)7/h4-8,13-16,19,21,31H,3,9-12,17-18H2,1-2H3,(H2,30,34);(H,6,7)
InChIKeyXUQILSVCQLEIRX-UHFFFAOYSA-N
MW664.77 g/mol
LogP5.79
Rot. Bonds9

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

5-[5-[[benzyl(methyl)amino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66723529) has the molecular formula C31H35F3N4O5S2 and a molecular weight of 664.77 g/mol. Its IUPAC name is 5-[5-[[benzyl(methyl)amino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[5-[[benzyl(methyl)amino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66723529
Molecular FormulaC31H35F3N4O5S2
Molecular Weight664.77 g/mol
Exact Mass664.20
IUPAC Name5-[5-[[benzyl(methyl)amino]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)Cc5ccccc5)c4)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H34N4O3S2.C2HF3O2/c1-3-38(35,36)33-11-9-21(10-12-33)27-16-31-28-25(27)14-22(15-26(28)29(30)34)23-13-24(37-19-23)18-32(2)17-20-7-5-4-6-8-20;3-2(4,5)1(6)7/h4-8,13-16,19,21,31H,3,9-12,17-18H2,1-2H3,(H2,30,34);(H,6,7)
InChIKeyXUQILSVCQLEIRX-UHFFFAOYSA-N
XLogP5.79
TPSA136.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[benzyl(methyl)amino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[5-[[benzyl(methyl)amino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66723529) is 5-[5-[[benzyl(methyl)amino]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-[[benzyl(methyl)amino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[5-[[benzyl(methyl)amino]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)Cc5ccccc5)c4)cc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[5-[[benzyl(methyl)amino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XUQILSVCQLEIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S2.C2HF3O2/c1-3-38(35,36)33-11-9-21(10-12-33)27-16-31-28-25(27)14-22(15-26(28)29(30)34)23-13-24(37-19-23)18-32(2)17-20-7-5-4-6-8-20;3-2(4,5)1(6)7/h4-8,13-16,19,21,31H,3,9-12,17-18H2,1-2H3,(H2,30,34);(H,6,7).
What are the key properties of 5-[5-[[benzyl(methyl)amino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
5-[5-[[benzyl(methyl)amino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 664.77 g/mol, XLogP of 5.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[benzyl(methyl)amino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66723529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).