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

C24H29F3N4O5S2 — CID 66722805

IUPAC3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(methylaminomethyl)thiophen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cc(CNC)cs4)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N4O3S2.C2HF3O2/c1-3-31(28,29)26-6-4-15(5-7-26)19-12-25-21-17(19)9-16(10-18(21)22(23)27)20-8-14(11-24-2)13-30-20;3-2(4,5)1(6)7/h8-10,12-13,15,24-25H,3-7,11H2,1-2H3,(H2,23,27);(H,6,7)
InChIKeySEKTXPZSAWHEIJ-UHFFFAOYSA-N
MW574.65 g/mol
LogP3.88
Rot. Bonds7

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

3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(methylaminomethyl)thiophen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66722805) has the molecular formula C24H29F3N4O5S2 and a molecular weight of 574.65 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(methylaminomethyl)thiophen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(methylaminomethyl)thiophen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66722805
Molecular FormulaC24H29F3N4O5S2
Molecular Weight574.65 g/mol
Exact Mass574.15
IUPAC Name3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(methylaminomethyl)thiophen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cc(CNC)cs4)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N4O3S2.C2HF3O2/c1-3-31(28,29)26-6-4-15(5-7-26)19-12-25-21-17(19)9-16(10-18(21)22(23)27)20-8-14(11-24-2)13-30-20;3-2(4,5)1(6)7/h8-10,12-13,15,24-25H,3-7,11H2,1-2H3,(H2,23,27);(H,6,7)
InChIKeySEKTXPZSAWHEIJ-UHFFFAOYSA-N
XLogP3.88
TPSA145.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(methylaminomethyl)thiophen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(methylaminomethyl)thiophen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66722805) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(methylaminomethyl)thiophen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(methylaminomethyl)thiophen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(methylaminomethyl)thiophen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cc(CNC)cs4)cc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(methylaminomethyl)thiophen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SEKTXPZSAWHEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S2.C2HF3O2/c1-3-31(28,29)26-6-4-15(5-7-26)19-12-25-21-17(19)9-16(10-18(21)22(23)27)20-8-14(11-24-2)13-30-20;3-2(4,5)1(6)7/h8-10,12-13,15,24-25H,3-7,11H2,1-2H3,(H2,23,27);(H,6,7).
What are the key properties of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(methylaminomethyl)thiophen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(methylaminomethyl)thiophen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 574.65 g/mol, XLogP of 3.88, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(methylaminomethyl)thiophen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66722805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).