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

C28H37F3N4O6S — CID 66722753

IUPAC5-[5-[(2,2-dimethylpropylamino)methyl]furan-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(-c4coc(CNCC(C)(C)C)c4)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H36N4O4S.C2HF3O2/c1-5-35(32,33)30-8-6-17(7-9-30)23-14-29-24-21(23)11-18(12-22(24)25(27)31)19-10-20(34-15-19)13-28-16-26(2,3)4;3-2(4,5)1(6)7/h10-12,14-15,17,28-29H,5-9,13,16H2,1-4H3,(H2,27,31);(H,6,7)
InChIKeyIEHURCYHOKAHST-UHFFFAOYSA-N
MW614.69 g/mol
LogP4.82
Rot. Bonds8

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

5-[5-[(2,2-dimethylpropylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66722753) has the molecular formula C28H37F3N4O6S and a molecular weight of 614.69 g/mol. Its IUPAC name is 5-[5-[(2,2-dimethylpropylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[5-[(2,2-dimethylpropylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66722753
Molecular FormulaC28H37F3N4O6S
Molecular Weight614.69 g/mol
Exact Mass614.24
IUPAC Name5-[5-[(2,2-dimethylpropylamino)methyl]furan-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(-c4coc(CNCC(C)(C)C)c4)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H36N4O4S.C2HF3O2/c1-5-35(32,33)30-8-6-17(7-9-30)23-14-29-24-21(23)11-18(12-22(24)25(27)31)19-10-20(34-15-19)13-28-16-26(2,3)4;3-2(4,5)1(6)7/h10-12,14-15,17,28-29H,5-9,13,16H2,1-4H3,(H2,27,31);(H,6,7)
InChIKeyIEHURCYHOKAHST-UHFFFAOYSA-N
XLogP4.82
TPSA158.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.69
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[5-[(2,2-dimethylpropylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2,2-dimethylpropylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[5-[(2,2-dimethylpropylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66722753) is 5-[5-[(2,2-dimethylpropylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[5-[(2,2-dimethylpropylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[5-[(2,2-dimethylpropylamino)methyl]furan-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(-c4coc(CNCC(C)(C)C)c4)cc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[5-[(2,2-dimethylpropylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IEHURCYHOKAHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4S.C2HF3O2/c1-5-35(32,33)30-8-6-17(7-9-30)23-14-29-24-21(23)11-18(12-22(24)25(27)31)19-10-20(34-15-19)13-28-16-26(2,3)4;3-2(4,5)1(6)7/h10-12,14-15,17,28-29H,5-9,13,16H2,1-4H3,(H2,27,31);(H,6,7).
What are the key properties of 5-[5-[(2,2-dimethylpropylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
5-[5-[(2,2-dimethylpropylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 614.69 g/mol, XLogP of 4.82, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2,2-dimethylpropylamino)methyl]furan-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66722753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).