2-chloro-1-[6-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone

C23H21ClF3NO3S — CID 154408671

IUPAC2-chloro-1-[6-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone
SMILESCc1cc(C)c(S(=O)(=O)n2cc(C(=O)CCl)c3ccc([C@@H]4C[C@H]4C(F)(F)F)cc32)c(C)c1
InChIInChI=1S/C23H21ClF3NO3S/c1-12-6-13(2)22(14(3)7-12)32(30,31)28-11-18(21(29)10-24)16-5-4-15(8-20(16)28)17-9-19(17)23(25,26)27/h4-8,11,17,19H,9-10H2,1-3H3/t17-,19+/m0/s1
InChIKeyJYXJLHMYTPONOF-PKOBYXMFSA-N
MW483.94 g/mol
LogP5.89
Rot. Bonds5

About 2-chloro-1-[6-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone

2-chloro-1-[6-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone (PubChem CID 154408671) has the molecular formula C23H21ClF3NO3S and a molecular weight of 483.94 g/mol. Its IUPAC name is 2-chloro-1-[6-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[6-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone
PubChem CID154408671
Molecular FormulaC23H21ClF3NO3S
Molecular Weight483.94 g/mol
Exact Mass483.09
IUPAC Name2-chloro-1-[6-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone
SMILESCc1cc(C)c(S(=O)(=O)n2cc(C(=O)CCl)c3ccc([C@@H]4C[C@H]4C(F)(F)F)cc32)c(C)c1
InChIInChI=1S/C23H21ClF3NO3S/c1-12-6-13(2)22(14(3)7-12)32(30,31)28-11-18(21(29)10-24)16-5-4-15(8-20(16)28)17-9-19(17)23(25,26)27/h4-8,11,17,19H,9-10H2,1-3H3/t17-,19+/m0/s1
InChIKeyJYXJLHMYTPONOF-PKOBYXMFSA-N
XLogP5.89
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.94
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate
CID 121473337
2-bromo-1-[6-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone
CID 121473320
methyl 2-methyl-4-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]benzoate
CID 59020674
1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 121473450
3-bromo-1-(2,4,6-trimethylphenyl)sulfonylindole
CID 13349625
7-chloro-3-[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 121473420
N-[(2-chlorophenyl)methyl]-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 39894799
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzamide
CID 101497497
(2R,3S)-2-azaniumyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]butanoate
CID 40558801
2-methoxy-2-[2-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]cyclopropyl]acetamide
CID 91333184
N-[(2-methylphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46517881
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 2200897

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[6-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[6-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone (CID 154408671) is 2-chloro-1-[6-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[6-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[6-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone is Cc1cc(C)c(S(=O)(=O)n2cc(C(=O)CCl)c3ccc([C@@H]4C[C@H]4C(F)(F)F)cc32)c(C)c1.
What is the InChIKey of 2-chloro-1-[6-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone?
The InChIKey is JYXJLHMYTPONOF-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H21ClF3NO3S/c1-12-6-13(2)22(14(3)7-12)32(30,31)28-11-18(21(29)10-24)16-5-4-15(8-20(16)28)17-9-19(17)23(25,26)27/h4-8,11,17,19H,9-10H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of 2-chloro-1-[6-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone?
2-chloro-1-[6-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone has a molecular weight of 483.94 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[6-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone is sourced from PubChem (CID 154408671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).