3-(1-ethylsulfonylpiperidin-4-yl)-5-[6-(propylamino)-3-pyridinyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

C26H32F3N5O5S — CID 44530451

IUPAC3-(1-ethylsulfonylpiperidin-4-yl)-5-[6-(propylamino)-3-pyridinyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCNc1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N5O3S.C2HF3O2/c1-3-9-26-22-6-5-17(14-27-22)18-12-19-21(15-28-23(19)20(13-18)24(25)30)16-7-10-29(11-8-16)33(31,32)4-2;3-2(4,5)1(6)7/h5-6,12-16,28H,3-4,7-11H2,1-2H3,(H2,25,30)(H,26,27);(H,6,7)
InChIKeyUMDCYHKDEPSMER-UHFFFAOYSA-N
MW583.63 g/mol
LogP4.31
Rot. Bonds8

About 3-(1-ethylsulfonylpiperidin-4-yl)-5-[6-(propylamino)-3-pyridinyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

3-(1-ethylsulfonylpiperidin-4-yl)-5-[6-(propylamino)-3-pyridinyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44530451) has the molecular formula C26H32F3N5O5S and a molecular weight of 583.63 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[6-(propylamino)-3-pyridinyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1-ethylsulfonylpiperidin-4-yl)-5-[6-(propylamino)-3-pyridinyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44530451
Molecular FormulaC26H32F3N5O5S
Molecular Weight583.63 g/mol
Exact Mass583.21
IUPAC Name3-(1-ethylsulfonylpiperidin-4-yl)-5-[6-(propylamino)-3-pyridinyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCNc1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N5O3S.C2HF3O2/c1-3-9-26-22-6-5-17(14-27-22)18-12-19-21(15-28-23(19)20(13-18)24(25)30)16-7-10-29(11-8-16)33(31,32)4-2;3-2(4,5)1(6)7/h5-6,12-16,28H,3-4,7-11H2,1-2H3,(H2,25,30)(H,26,27);(H,6,7)
InChIKeyUMDCYHKDEPSMER-UHFFFAOYSA-N
XLogP4.31
TPSA158.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.63
LogP ≤ 54.31
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-[6-(propylamino)-3-pyridinyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[6-(propylamino)-3-pyridinyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 44530451) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[6-(propylamino)-3-pyridinyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[6-(propylamino)-3-pyridinyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[6-(propylamino)-3-pyridinyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is CCCNc1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[6-(propylamino)-3-pyridinyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UMDCYHKDEPSMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S.C2HF3O2/c1-3-9-26-22-6-5-17(14-27-22)18-12-19-21(15-28-23(19)20(13-18)24(25)30)16-7-10-29(11-8-16)33(31,32)4-2;3-2(4,5)1(6)7/h5-6,12-16,28H,3-4,7-11H2,1-2H3,(H2,25,30)(H,26,27);(H,6,7).
What are the key properties of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[6-(propylamino)-3-pyridinyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
3-(1-ethylsulfonylpiperidin-4-yl)-5-[6-(propylamino)-3-pyridinyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 583.63 g/mol, XLogP of 4.31, 8 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-[6-(propylamino)-3-pyridinyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).