3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

C30H36F4N4O5S — CID 66723397

IUPAC3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cc(F)cc(CN5CCCCC5)c4)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35FN4O3S.C2HF3O2/c1-2-37(35,36)33-10-6-20(7-11-33)26-17-31-27-24(26)15-22(16-25(27)28(30)34)21-12-19(13-23(29)14-21)18-32-8-4-3-5-9-32;3-2(4,5)1(6)7/h12-17,20,31H,2-11,18H2,1H3,(H2,30,34);(H,6,7)
InChIKeyQHKNOWARIGMZBB-UHFFFAOYSA-N
MW640.70 g/mol
LogP5.22
Rot. Bonds7

About 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66723397) has the molecular formula C30H36F4N4O5S and a molecular weight of 640.70 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66723397
Molecular FormulaC30H36F4N4O5S
Molecular Weight640.70 g/mol
Exact Mass640.23
IUPAC Name3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cc(F)cc(CN5CCCCC5)c4)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35FN4O3S.C2HF3O2/c1-2-37(35,36)33-10-6-20(7-11-33)26-17-31-27-24(26)15-22(16-25(27)28(30)34)21-12-19(13-23(29)14-21)18-32-8-4-3-5-9-32;3-2(4,5)1(6)7/h12-17,20,31H,2-11,18H2,1H3,(H2,30,34);(H,6,7)
InChIKeyQHKNOWARIGMZBB-UHFFFAOYSA-N
XLogP5.22
TPSA136.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.70
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66723397) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cc(F)cc(CN5CCCCC5)c4)cc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QHKNOWARIGMZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O3S.C2HF3O2/c1-2-37(35,36)33-10-6-20(7-11-33)26-17-31-27-24(26)15-22(16-25(27)28(30)34)21-12-19(13-23(29)14-21)18-32-8-4-3-5-9-32;3-2(4,5)1(6)7/h12-17,20,31H,2-11,18H2,1H3,(H2,30,34);(H,6,7).
What are the key properties of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 640.70 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66723397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).