methyl 2-[2-bromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indol-5-yl]acetate

C19H15BrF3NO4SSe — CID 175472357

IUPACmethyl 2-[2-bromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indol-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)c([Se]C(F)(F)F)c(Br)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H15BrF3NO4SSe/c1-11-3-6-13(7-4-11)29(26,27)24-15-8-5-12(10-16(25)28-2)9-14(15)17(18(24)20)30-19(21,22)23/h3-9H,10H2,1-2H3
InChIKeyDKXFPXZHEQKAOM-UHFFFAOYSA-N
MW569.26 g/mol
LogP3.51
Rot. Bonds5

About methyl 2-[2-bromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indol-5-yl]acetate

methyl 2-[2-bromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indol-5-yl]acetate (PubChem CID 175472357) has the molecular formula C19H15BrF3NO4SSe and a molecular weight of 569.26 g/mol. Its IUPAC name is methyl 2-[2-bromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indol-5-yl]acetate
PubChem CID175472357
Molecular FormulaC19H15BrF3NO4SSe
Molecular Weight569.26 g/mol
Exact Mass568.90
IUPAC Namemethyl 2-[2-bromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indol-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)c([Se]C(F)(F)F)c(Br)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H15BrF3NO4SSe/c1-11-3-6-13(7-4-11)29(26,27)24-15-8-5-12(10-16(25)28-2)9-14(15)17(18(24)20)30-19(21,22)23/h3-9H,10H2,1-2H3
InChIKeyDKXFPXZHEQKAOM-UHFFFAOYSA-N
XLogP3.51
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.26
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indol-5-yl]acetate?
The IUPAC name of methyl 2-[2-bromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indol-5-yl]acetate (CID 175472357) is methyl 2-[2-bromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-bromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-bromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indol-5-yl]acetate is COC(=O)Cc1ccc2c(c1)c([Se]C(F)(F)F)c(Br)n2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[2-bromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indol-5-yl]acetate?
The InChIKey is DKXFPXZHEQKAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3NO4SSe/c1-11-3-6-13(7-4-11)29(26,27)24-15-8-5-12(10-16(25)28-2)9-14(15)17(18(24)20)30-19(21,22)23/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-[2-bromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indol-5-yl]acetate?
methyl 2-[2-bromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indol-5-yl]acetate has a molecular weight of 569.26 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indol-5-yl]acetate is sourced from PubChem (CID 175472357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).