3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfinylmethyl]-5-(trifluoromethyl)-1H-indole

C21H21F3N2OS2 — CID 54361088

IUPAC3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfinylmethyl]-5-(trifluoromethyl)-1H-indole
SMILESO=S(CCC1CC(c2cccs2)=CCN1)Cc1c[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C21H21F3N2OS2/c22-21(23,24)16-3-4-19-18(11-16)15(12-26-19)13-29(27)9-6-17-10-14(5-7-25-17)20-2-1-8-28-20/h1-5,8,11-12,17,25-26H,6-7,9-10,13H2
InChIKeyUMNVSGAUQVIZPN-UHFFFAOYSA-N
MW438.54 g/mol
LogP5.33
Rot. Bonds6

About 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfinylmethyl]-5-(trifluoromethyl)-1H-indole

3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfinylmethyl]-5-(trifluoromethyl)-1H-indole (PubChem CID 54361088) has the molecular formula C21H21F3N2OS2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfinylmethyl]-5-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound Name3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfinylmethyl]-5-(trifluoromethyl)-1H-indole
PubChem CID54361088
Molecular FormulaC21H21F3N2OS2
Molecular Weight438.54 g/mol
Exact Mass438.10
IUPAC Name3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfinylmethyl]-5-(trifluoromethyl)-1H-indole
SMILESO=S(CCC1CC(c2cccs2)=CCN1)Cc1c[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C21H21F3N2OS2/c22-21(23,24)16-3-4-19-18(11-16)15(12-26-19)13-29(27)9-6-17-10-14(5-7-25-17)20-2-1-8-28-20/h1-5,8,11-12,17,25-26H,6-7,9-10,13H2
InChIKeyUMNVSGAUQVIZPN-UHFFFAOYSA-N
XLogP5.33
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfinylmethyl]-5-(trifluoromethyl)-1H-indole with MolForge

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Related Compounds

Eletriptan
CID 77993
Eletriptan Hydrobromide
CID 656631
Propyl-(6,7,8,9-tetrahydro-3H-benzo[e]indol-8-yl)-(2-thiophen-2-yl-ethyl)-amine
CID 10382523
3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329361
2-(5-Thiophen-2-yl-1H-indol-3-yl)-ethylamine
CID 10198700
6-fluoro-3-[(3R,4R)-4-fluoropiperidin-3-yl]-2-thiophen-3-yl-1H-indole
CID 10495787
Dimethyl-[2-(5-thiophen-2-yl-1H-indol-3-yl)-ethyl]-amine
CID 11402988
Dimethyl-[2-(5-thiophen-3-yl-1H-indol-3-yl)-ethyl]-amine
CID 44214329
5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 156850
2-(1H-indol-3-yl)-2-(thiophen-2-yl)ethan-1-amine
CID 3745859
N-[3-(1,2,3,6-Tetrahydro-1-methyl-4-pyridinyl)-1H-indol-5-yl]-2-thiophenecarboximidamide
CID 15951194
4-pentyl-N-{2-[5-(1H-pyrrol-2-yl)-1H-indol-3-yl]ethyl}benzene-1-sulfonamide
CID 24825397

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfinylmethyl]-5-(trifluoromethyl)-1H-indole?
The IUPAC name of 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfinylmethyl]-5-(trifluoromethyl)-1H-indole (CID 54361088) is 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfinylmethyl]-5-(trifluoromethyl)-1H-indole.
What is the SMILES notation for 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfinylmethyl]-5-(trifluoromethyl)-1H-indole?
The canonical SMILES for 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfinylmethyl]-5-(trifluoromethyl)-1H-indole is O=S(CCC1CC(c2cccs2)=CCN1)Cc1c[nH]c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfinylmethyl]-5-(trifluoromethyl)-1H-indole?
The InChIKey is UMNVSGAUQVIZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2OS2/c22-21(23,24)16-3-4-19-18(11-16)15(12-26-19)13-29(27)9-6-17-10-14(5-7-25-17)20-2-1-8-28-20/h1-5,8,11-12,17,25-26H,6-7,9-10,13H2.
What are the key properties of 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfinylmethyl]-5-(trifluoromethyl)-1H-indole?
3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfinylmethyl]-5-(trifluoromethyl)-1H-indole has a molecular weight of 438.54 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfinylmethyl]-5-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 54361088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).