1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole

C23H19F3N2O2S2 — CID 24743595

IUPAC1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
SMILESCN1CC=C(c2cn(S(=O)(=O)c3cc4ccccc4s3)c3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C23H19F3N2O2S2/c1-27-10-8-15(9-11-27)19-14-28(20-7-6-17(13-18(19)20)23(24,25)26)32(29,30)22-12-16-4-2-3-5-21(16)31-22/h2-8,12-14H,9-11H2,1H3
InChIKeyOMMXHAQVSFKDGE-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.83
Rot. Bonds3

About 1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole

1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole (PubChem CID 24743595) has the molecular formula C23H19F3N2O2S2 and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole.

Molecular Properties

Compound Name1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
PubChem CID24743595
Molecular FormulaC23H19F3N2O2S2
Molecular Weight476.55 g/mol
Exact Mass476.08
IUPAC Name1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
SMILESCN1CC=C(c2cn(S(=O)(=O)c3cc4ccccc4s3)c3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C23H19F3N2O2S2/c1-27-10-8-15(9-11-27)19-14-28(20-7-6-17(13-18(19)20)23(24,25)26)32(29,30)22-12-16-4-2-3-5-21(16)31-22/h2-8,12-14H,9-11H2,1H3
InChIKeyOMMXHAQVSFKDGE-UHFFFAOYSA-N
XLogP5.83
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
The IUPAC name of 1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole (CID 24743595) is 1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole.
What is the SMILES notation for 1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
The canonical SMILES for 1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole is CN1CC=C(c2cn(S(=O)(=O)c3cc4ccccc4s3)c3ccc(C(F)(F)F)cc23)CC1.
What is the InChIKey of 1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
The InChIKey is OMMXHAQVSFKDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2S2/c1-27-10-8-15(9-11-27)19-14-28(20-7-6-17(13-18(19)20)23(24,25)26)32(29,30)22-12-16-4-2-3-5-21(16)31-22/h2-8,12-14H,9-11H2,1H3.
What are the key properties of 1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole has a molecular weight of 476.55 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole is sourced from PubChem (CID 24743595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).