2-bromo-2-(4-chloro-2-methoxyphenyl)-1-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-3-yl]ethanone

C17H12BrClF5NO2S — CID 131977555

IUPAC2-bromo-2-(4-chloro-2-methoxyphenyl)-1-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-3-yl]ethanone
SMILESCOc1cc(Cl)ccc1C(Br)C(=O)c1c[nH]c2ccc(S(F)(F)(F)(F)F)cc12
InChIInChI=1S/C17H12BrClF5NO2S/c1-27-15-6-9(19)2-4-11(15)16(18)17(26)13-8-25-14-5-3-10(7-12(13)14)28(20,21,22,23)24/h2-8,16,25H,1H3
InChIKeyZWGLMGXFJHOMKB-UHFFFAOYSA-N
MW504.70 g/mol
LogP7.81
Rot. Bonds5

About 2-bromo-2-(4-chloro-2-methoxyphenyl)-1-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-3-yl]ethanone

2-bromo-2-(4-chloro-2-methoxyphenyl)-1-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-3-yl]ethanone (PubChem CID 131977555) has the molecular formula C17H12BrClF5NO2S and a molecular weight of 504.70 g/mol. Its IUPAC name is 2-bromo-2-(4-chloro-2-methoxyphenyl)-1-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-3-yl]ethanone.

Molecular Properties

Compound Name2-bromo-2-(4-chloro-2-methoxyphenyl)-1-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-3-yl]ethanone
PubChem CID131977555
Molecular FormulaC17H12BrClF5NO2S
Molecular Weight504.70 g/mol
Exact Mass502.94
IUPAC Name2-bromo-2-(4-chloro-2-methoxyphenyl)-1-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-3-yl]ethanone
SMILESCOc1cc(Cl)ccc1C(Br)C(=O)c1c[nH]c2ccc(S(F)(F)(F)(F)F)cc12
InChIInChI=1S/C17H12BrClF5NO2S/c1-27-15-6-9(19)2-4-11(15)16(18)17(26)13-8-25-14-5-3-10(7-12(13)14)28(20,21,22,23)24/h2-8,16,25H,1H3
InChIKeyZWGLMGXFJHOMKB-UHFFFAOYSA-N
XLogP7.81
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)ethanone
CID 121265469
2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone
CID 121254987
2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 131964288
5-chloro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-carboxamide
CID 113205929
1-(5-chloro-1H-indol-3-yl)-2-(4-methoxyphenyl)ethanone
CID 63879051
2-(4-chloro-2-methoxyphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone
CID 122689707
CID 162765558
CID 162765558
1-(6-chloro-1H-indol-3-yl)-2-(4-chloro-2-methoxyphenyl)-2-(3-ethoxy-5-methoxyanilino)ethanone
CID 145054302
(2R)-1-(5-chloro-1H-indol-3-yl)-2-(methylamino)propan-1-one
CID 169025511
propan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate
CID 10333108
2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone
CID 155082357
5-chloro-N-propan-2-yl-1H-indole-3-carboxamide
CID 69197000

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(4-chloro-2-methoxyphenyl)-1-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-3-yl]ethanone?
The IUPAC name of 2-bromo-2-(4-chloro-2-methoxyphenyl)-1-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-3-yl]ethanone (CID 131977555) is 2-bromo-2-(4-chloro-2-methoxyphenyl)-1-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-3-yl]ethanone.
What is the SMILES notation for 2-bromo-2-(4-chloro-2-methoxyphenyl)-1-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-3-yl]ethanone?
The canonical SMILES for 2-bromo-2-(4-chloro-2-methoxyphenyl)-1-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-3-yl]ethanone is COc1cc(Cl)ccc1C(Br)C(=O)c1c[nH]c2ccc(S(F)(F)(F)(F)F)cc12.
What is the InChIKey of 2-bromo-2-(4-chloro-2-methoxyphenyl)-1-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-3-yl]ethanone?
The InChIKey is ZWGLMGXFJHOMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClF5NO2S/c1-27-15-6-9(19)2-4-11(15)16(18)17(26)13-8-25-14-5-3-10(7-12(13)14)28(20,21,22,23)24/h2-8,16,25H,1H3.
What are the key properties of 2-bromo-2-(4-chloro-2-methoxyphenyl)-1-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-3-yl]ethanone?
2-bromo-2-(4-chloro-2-methoxyphenyl)-1-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-3-yl]ethanone has a molecular weight of 504.70 g/mol, XLogP of 7.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-chloro-2-methoxyphenyl)-1-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-3-yl]ethanone is sourced from PubChem (CID 131977555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).