ethyl 2-[3-(4-bromo-2-chlorosulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate

C21H23BrClNO5S2 — CID 58564153

IUPACethyl 2-[3-(4-bromo-2-chlorosulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(Br)cc2S(=O)(=O)Cl)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C21H23BrClNO5S2/c1-5-29-18(26)11-24-12(2)20(19-14(24)9-21(3,4)10-15(19)25)30-16-7-6-13(22)8-17(16)31(23,27)28/h6-8H,5,9-11H2,1-4H3
InChIKeyULIGTLSWKCLSEW-UHFFFAOYSA-N
MW548.91 g/mol
LogP5.36
Rot. Bonds6

About ethyl 2-[3-(4-bromo-2-chlorosulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate

ethyl 2-[3-(4-bromo-2-chlorosulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate (PubChem CID 58564153) has the molecular formula C21H23BrClNO5S2 and a molecular weight of 548.91 g/mol. Its IUPAC name is ethyl 2-[3-(4-bromo-2-chlorosulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-bromo-2-chlorosulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
PubChem CID58564153
Molecular FormulaC21H23BrClNO5S2
Molecular Weight548.91 g/mol
Exact Mass546.99
IUPAC Nameethyl 2-[3-(4-bromo-2-chlorosulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(Br)cc2S(=O)(=O)Cl)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C21H23BrClNO5S2/c1-5-29-18(26)11-24-12(2)20(19-14(24)9-21(3,4)10-15(19)25)30-16-7-6-13(22)8-17(16)31(23,27)28/h6-8H,5,9-11H2,1-4H3
InChIKeyULIGTLSWKCLSEW-UHFFFAOYSA-N
XLogP5.36
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.91
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-(4-bromo-2-chlorosulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate with MolForge

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Related Compounds

Ethyl 2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
CID 45256396
2-[3-(4-Fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 70899987
1-(2-Ethoxyprop-2-enyl)-3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 89861918
2-(2,6,6-trimethyl-3-(4-(morpholinosulfonyl)phenylthio)-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)acetic acid
CID 45255832
ethyl 2-(3-(4-bromo-2-(pyrrolidin-1-ylsulfonyl)phenylthio)-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)acetate
CID 45256213
ethyl 2-(2,6,6-trimethyl-3-(4-methyl-2-(pyrrolidin-1-ylsulfonyl)phenylthio)-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)acetate
CID 45256214
ethyl 2-(2,6,6-trimethyl-4-oxo-3-(2-(phenylsulfonyl)benzyl)-4,5,6,7-tetrahydro-1H-indol-1-yl)acetate
CID 45256576
Ethyl 2-(2,6,6-trimethyl-3-(4-(morpholinosulfonyl)phenylthio)-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)acetate
CID 45256747
Ethyl 2-(2,6,6-trimethyl-4-oxo-3-(4-(pyrrolidin-1-ylsulfonyl)phenylthio)-4,5,6,7-tetrahydro-1H-indol-1-yl)acetate
CID 45256748
ethyl 2-(3-(2-(cyclohexylsulfonyl)benzyl)-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)acetate
CID 45257108
Ethyl 2-(3-(2-(chlorosulfonyl)-4-methylphenylthio)-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)acetate
CID 58564103
Ethyl 2-[2,6,6-trimethyl-3-[(2-methylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
CID 58564117

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-bromo-2-chlorosulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-bromo-2-chlorosulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate (CID 58564153) is ethyl 2-[3-(4-bromo-2-chlorosulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-bromo-2-chlorosulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-bromo-2-chlorosulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Sc2ccc(Br)cc2S(=O)(=O)Cl)c2c1CC(C)(C)CC2=O.
What is the InChIKey of ethyl 2-[3-(4-bromo-2-chlorosulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The InChIKey is ULIGTLSWKCLSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClNO5S2/c1-5-29-18(26)11-24-12(2)20(19-14(24)9-21(3,4)10-15(19)25)30-16-7-6-13(22)8-17(16)31(23,27)28/h6-8H,5,9-11H2,1-4H3.
What are the key properties of ethyl 2-[3-(4-bromo-2-chlorosulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
ethyl 2-[3-(4-bromo-2-chlorosulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate has a molecular weight of 548.91 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-bromo-2-chlorosulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate is sourced from PubChem (CID 58564153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).