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

C25H31FN2O5S2 — CID 45256396

IUPACethyl 2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(F)cc2S(=O)(=O)N2CCCC2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C25H31FN2O5S2/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
InChIKeyMMWCEWQHXLXXLI-UHFFFAOYSA-N
MW522.66 g/mol
LogP4.59
Rot. Bonds7

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

ethyl 2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate (PubChem CID 45256396) has the molecular formula C25H31FN2O5S2 and a molecular weight of 522.66 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
PubChem CID45256396
Molecular FormulaC25H31FN2O5S2
Molecular Weight522.66 g/mol
Exact Mass522.17
IUPAC Nameethyl 2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(F)cc2S(=O)(=O)N2CCCC2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C25H31FN2O5S2/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
InChIKeyMMWCEWQHXLXXLI-UHFFFAOYSA-N
XLogP4.59
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.66
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluoro-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-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate (CID 45256396) is ethyl 2-[3-(4-fluoro-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-fluoro-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-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Sc2ccc(F)cc2S(=O)(=O)N2CCCC2)c2c1CC(C)(C)CC2=O.
What is the InChIKey of ethyl 2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The InChIKey is MMWCEWQHXLXXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O5S2/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-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
ethyl 2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate has a molecular weight of 522.66 g/mol, XLogP of 4.59, 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-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate is sourced from PubChem (CID 45256396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).