1-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]selanyl-2,3-dihydroindole

C16H14F3NO2SSe — CID 163360905

IUPAC1-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]selanyl-2,3-dihydroindole
SMILESCS(=O)(=O)N1CCc2cc([Se]c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C16H14F3NO2SSe/c1-23(21,22)20-9-8-11-10-14(6-7-15(11)20)24-13-4-2-12(3-5-13)16(17,18)19/h2-7,10H,8-9H2,1H3
InChIKeyKODOBDXRTHKTBY-UHFFFAOYSA-N
MW420.31 g/mol
LogP1.68
Rot. Bonds3

About 1-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]selanyl-2,3-dihydroindole

1-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]selanyl-2,3-dihydroindole (PubChem CID 163360905) has the molecular formula C16H14F3NO2SSe and a molecular weight of 420.31 g/mol. Its IUPAC name is 1-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]selanyl-2,3-dihydroindole.

Molecular Properties

Compound Name1-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]selanyl-2,3-dihydroindole
PubChem CID163360905
Molecular FormulaC16H14F3NO2SSe
Molecular Weight420.31 g/mol
Exact Mass420.99
IUPAC Name1-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]selanyl-2,3-dihydroindole
SMILESCS(=O)(=O)N1CCc2cc([Se]c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C16H14F3NO2SSe/c1-23(21,22)20-9-8-11-10-14(6-7-15(11)20)24-13-4-2-12(3-5-13)16(17,18)19/h2-7,10H,8-9H2,1H3
InChIKeyKODOBDXRTHKTBY-UHFFFAOYSA-N
XLogP1.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46399495
5-methoxy-1-methylsulfonyl-2,3-dihydroindole
CID 110714108
1-methylsulfonyl-5-nitro-2,3-dihydroindole
CID 2918213
1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide
CID 55617742
N-(4-tert-butylphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 18776410
6-iodo-1-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 19785606
1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)propan-2-amine
CID 82341039
(1-methylsulfonyl-2,3-dihydroindol-5-yl)-pyrrolidin-1-ylmethanone
CID 4267246
2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline
CID 89265158
6-(2,2-dimethylpropyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 166559541
1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroindole-5-carboxamide
CID 36580021
1-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindole-5-carboxamide
CID 9361204

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]selanyl-2,3-dihydroindole?
The IUPAC name of 1-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]selanyl-2,3-dihydroindole (CID 163360905) is 1-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]selanyl-2,3-dihydroindole.
What is the SMILES notation for 1-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]selanyl-2,3-dihydroindole?
The canonical SMILES for 1-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]selanyl-2,3-dihydroindole is CS(=O)(=O)N1CCc2cc([Se]c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 1-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]selanyl-2,3-dihydroindole?
The InChIKey is KODOBDXRTHKTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2SSe/c1-23(21,22)20-9-8-11-10-14(6-7-15(11)20)24-13-4-2-12(3-5-13)16(17,18)19/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]selanyl-2,3-dihydroindole?
1-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]selanyl-2,3-dihydroindole has a molecular weight of 420.31 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]selanyl-2,3-dihydroindole is sourced from PubChem (CID 163360905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).