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

C25H31BrN2O5S2 — CID 45256213

IUPACethyl 2-[3-(4-bromo-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(Br)cc2S(=O)(=O)N2CCCC2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C25H31BrN2O5S2/c1-5-33-22(30)15-28-16(2)24(23-18(28)13-25(3,4)14-19(23)29)34-20-9-8-17(26)12-21(20)35(31,32)27-10-6-7-11-27/h8-9,12H,5-7,10-11,13-15H2,1-4H3
InChIKeyXGDCESGIPIIGCL-UHFFFAOYSA-N
MW583.57 g/mol
LogP5.21
Rot. Bonds7

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

ethyl 2-[3-(4-bromo-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate (PubChem CID 45256213) has the molecular formula C25H31BrN2O5S2 and a molecular weight of 583.57 g/mol. Its IUPAC name is ethyl 2-[3-(4-bromo-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-bromo-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
PubChem CID45256213
Molecular FormulaC25H31BrN2O5S2
Molecular Weight583.57 g/mol
Exact Mass582.09
IUPAC Nameethyl 2-[3-(4-bromo-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(Br)cc2S(=O)(=O)N2CCCC2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C25H31BrN2O5S2/c1-5-33-22(30)15-28-16(2)24(23-18(28)13-25(3,4)14-19(23)29)34-20-9-8-17(26)12-21(20)35(31,32)27-10-6-7-11-27/h8-9,12H,5-7,10-11,13-15H2,1-4H3
InChIKeyXGDCESGIPIIGCL-UHFFFAOYSA-N
XLogP5.21
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-bromo-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-bromo-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate (CID 45256213) is ethyl 2-[3-(4-bromo-2-pyrrolidin-1-ylsulfonylphenyl)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-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-bromo-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Sc2ccc(Br)cc2S(=O)(=O)N2CCCC2)c2c1CC(C)(C)CC2=O.
What is the InChIKey of ethyl 2-[3-(4-bromo-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The InChIKey is XGDCESGIPIIGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O5S2/c1-5-33-22(30)15-28-16(2)24(23-18(28)13-25(3,4)14-19(23)29)34-20-9-8-17(26)12-21(20)35(31,32)27-10-6-7-11-27/h8-9,12H,5-7,10-11,13-15H2,1-4H3.
What are the key properties of ethyl 2-[3-(4-bromo-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
ethyl 2-[3-(4-bromo-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate has a molecular weight of 583.57 g/mol, XLogP of 5.21, 7 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-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate is sourced from PubChem (CID 45256213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).