2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1H-indole

C16H12ClF3N2O4S2 — CID 141470635

IUPAC2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1H-indole
SMILESCCS(=O)(=O)c1ccc(Cl)nc1-c1cc2cc(S(=O)(=O)C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C16H12ClF3N2O4S2/c1-2-27(23,24)13-5-6-14(17)22-15(13)12-8-9-7-10(3-4-11(9)21-12)28(25,26)16(18,19)20/h3-8,21H,2H2,1H3
InChIKeyMMYSJLXIEDJWMX-UHFFFAOYSA-N
MW452.86 g/mol
LogP3.97
Rot. Bonds4

About 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1H-indole

2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1H-indole (PubChem CID 141470635) has the molecular formula C16H12ClF3N2O4S2 and a molecular weight of 452.86 g/mol. Its IUPAC name is 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1H-indole.

Molecular Properties

Compound Name2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1H-indole
PubChem CID141470635
Molecular FormulaC16H12ClF3N2O4S2
Molecular Weight452.86 g/mol
Exact Mass451.99
IUPAC Name2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1H-indole
SMILESCCS(=O)(=O)c1ccc(Cl)nc1-c1cc2cc(S(=O)(=O)C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C16H12ClF3N2O4S2/c1-2-27(23,24)13-5-6-14(17)22-15(13)12-8-9-7-10(3-4-11(9)21-12)28(25,26)16(18,19)20/h3-8,21H,2H2,1H3
InChIKeyMMYSJLXIEDJWMX-UHFFFAOYSA-N
XLogP3.97
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine-4-carbonitrile
CID 135289901
6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine
CID 134166741
sodium 6-chloro-3-ethylsulfonylpyridine-2-carboxylate
CID 129069213
2,3-dimethyl-5-(trifluoromethylsulfonyl)-1H-indole
CID 175352330
2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid
CID 172609123
2-chloro-6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyridine
CID 137395456
4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one
CID 156895345
1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene
CID 3496072
4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one
CID 156895291
2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole
CID 118616781
6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
CID 164588991
5-chloro-2-(4-methylsulfonylphenyl)-1H-indole
CID 19694477

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1H-indole?
The IUPAC name of 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1H-indole (CID 141470635) is 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1H-indole.
What is the SMILES notation for 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1H-indole?
The canonical SMILES for 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1H-indole is CCS(=O)(=O)c1ccc(Cl)nc1-c1cc2cc(S(=O)(=O)C(F)(F)F)ccc2[nH]1.
What is the InChIKey of 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1H-indole?
The InChIKey is MMYSJLXIEDJWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O4S2/c1-2-27(23,24)13-5-6-14(17)22-15(13)12-8-9-7-10(3-4-11(9)21-12)28(25,26)16(18,19)20/h3-8,21H,2H2,1H3.
What are the key properties of 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1H-indole?
2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1H-indole has a molecular weight of 452.86 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1H-indole is sourced from PubChem (CID 141470635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).