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

C26H31F3N4O5S2 — CID 66722747

IUPAC5-[5-[(cyclopropylamino)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(CNC5CC5)c4)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N4O3S2.C2HF3O2/c1-2-33(30,31)28-7-5-15(6-8-28)22-13-27-23-20(22)10-16(11-21(23)24(25)29)17-9-19(32-14-17)12-26-18-3-4-18;3-2(4,5)1(6)7/h9-11,13-15,18,26-27H,2-8,12H2,1H3,(H2,25,29);(H,6,7)
InChIKeyWHTSGQNESRSUQU-UHFFFAOYSA-N
MW600.69 g/mol
LogP4.41
Rot. Bonds8

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

5-[5-[(cyclopropylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66722747) has the molecular formula C26H31F3N4O5S2 and a molecular weight of 600.69 g/mol. Its IUPAC name is 5-[5-[(cyclopropylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[5-[(cyclopropylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66722747
Molecular FormulaC26H31F3N4O5S2
Molecular Weight600.69 g/mol
Exact Mass600.17
IUPAC Name5-[5-[(cyclopropylamino)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(CNC5CC5)c4)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N4O3S2.C2HF3O2/c1-2-33(30,31)28-7-5-15(6-8-28)22-13-27-23-20(22)10-16(11-21(23)24(25)29)17-9-19(32-14-17)12-26-18-3-4-18;3-2(4,5)1(6)7/h9-11,13-15,18,26-27H,2-8,12H2,1H3,(H2,25,29);(H,6,7)
InChIKeyWHTSGQNESRSUQU-UHFFFAOYSA-N
XLogP4.41
TPSA145.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.69
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(cyclopropylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[5-[(cyclopropylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66722747) is 5-[5-[(cyclopropylamino)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-[(cyclopropylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[5-[(cyclopropylamino)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(CNC5CC5)c4)cc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[5-[(cyclopropylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WHTSGQNESRSUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S2.C2HF3O2/c1-2-33(30,31)28-7-5-15(6-8-28)22-13-27-23-20(22)10-16(11-21(23)24(25)29)17-9-19(32-14-17)12-26-18-3-4-18;3-2(4,5)1(6)7/h9-11,13-15,18,26-27H,2-8,12H2,1H3,(H2,25,29);(H,6,7).
What are the key properties of 5-[5-[(cyclopropylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
5-[5-[(cyclopropylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 600.69 g/mol, XLogP of 4.41, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(cyclopropylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66722747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).