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

C21H21F3N2O2S2 — CID 19848948

IUPAC3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfonylmethyl]-5-(trifluoromethyl)-1H-indole
SMILESO=S(=O)(CCC1CC(c2cccs2)=CCN1)Cc1c[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C21H21F3N2O2S2/c22-21(23,24)16-3-4-19-18(11-16)15(12-26-19)13-30(27,28)9-6-17-10-14(5-7-25-17)20-2-1-8-29-20/h1-5,8,11-12,17,25-26H,6-7,9-10,13H2
InChIKeyRARDTAVZERHFCF-UHFFFAOYSA-N
MW454.54 g/mol
LogP5.00
Rot. Bonds6

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

3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfonylmethyl]-5-(trifluoromethyl)-1H-indole (PubChem CID 19848948) has the molecular formula C21H21F3N2O2S2 and a molecular weight of 454.54 g/mol. Its IUPAC name is 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfonylmethyl]-5-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound Name3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfonylmethyl]-5-(trifluoromethyl)-1H-indole
PubChem CID19848948
Molecular FormulaC21H21F3N2O2S2
Molecular Weight454.54 g/mol
Exact Mass454.10
IUPAC Name3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfonylmethyl]-5-(trifluoromethyl)-1H-indole
SMILESO=S(=O)(CCC1CC(c2cccs2)=CCN1)Cc1c[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C21H21F3N2O2S2/c22-21(23,24)16-3-4-19-18(11-16)15(12-26-19)13-30(27,28)9-6-17-10-14(5-7-25-17)20-2-1-8-29-20/h1-5,8,11-12,17,25-26H,6-7,9-10,13H2
InChIKeyRARDTAVZERHFCF-UHFFFAOYSA-N
XLogP5.00
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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CID 123606
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CID 132552
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
3-(phenylsulfonyl)-1H-indole, 18f
CID 24861191
3-(phenylsulfonyl)-1H-indole, 18g
CID 24861192
3-(phenylsulfonyl)-1H-indole, 18h
CID 24861249
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CID 24861406
N-Isopropyl-3-[3-(phenylsulfonyl)-1H-indol-4-yl]propan-1-amine
CID 44473059

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfonylmethyl]-5-(trifluoromethyl)-1H-indole?
The IUPAC name of 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfonylmethyl]-5-(trifluoromethyl)-1H-indole (CID 19848948) is 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfonylmethyl]-5-(trifluoromethyl)-1H-indole.
What is the SMILES notation for 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfonylmethyl]-5-(trifluoromethyl)-1H-indole?
The canonical SMILES for 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfonylmethyl]-5-(trifluoromethyl)-1H-indole is O=S(=O)(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)ethylsulfonylmethyl]-5-(trifluoromethyl)-1H-indole?
The InChIKey is RARDTAVZERHFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2S2/c22-21(23,24)16-3-4-19-18(11-16)15(12-26-19)13-30(27,28)9-6-17-10-14(5-7-25-17)20-2-1-8-29-20/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)ethylsulfonylmethyl]-5-(trifluoromethyl)-1H-indole?
3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfonylmethyl]-5-(trifluoromethyl)-1H-indole has a molecular weight of 454.54 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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)ethylsulfonylmethyl]-5-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 19848948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).