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

C25H32N2O5S2 — CID 45256748

IUPACethyl 2-[2,6,6-trimethyl-4-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(S(=O)(=O)N3CCCC3)cc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C25H32N2O5S2/c1-5-32-22(29)16-27-17(2)24(23-20(27)14-25(3,4)15-21(23)28)33-18-8-10-19(11-9-18)34(30,31)26-12-6-7-13-26/h8-11H,5-7,12-16H2,1-4H3
InChIKeySQMWDASZWVZUTG-UHFFFAOYSA-N
MW504.67 g/mol
LogP4.45
Rot. Bonds7

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

ethyl 2-[2,6,6-trimethyl-4-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-5,7-dihydroindol-1-yl]acetate (PubChem CID 45256748) has the molecular formula C25H32N2O5S2 and a molecular weight of 504.67 g/mol. Its IUPAC name is ethyl 2-[2,6,6-trimethyl-4-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-5,7-dihydroindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,6,6-trimethyl-4-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-5,7-dihydroindol-1-yl]acetate
PubChem CID45256748
Molecular FormulaC25H32N2O5S2
Molecular Weight504.67 g/mol
Exact Mass504.18
IUPAC Nameethyl 2-[2,6,6-trimethyl-4-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(S(=O)(=O)N3CCCC3)cc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C25H32N2O5S2/c1-5-32-22(29)16-27-17(2)24(23-20(27)14-25(3,4)15-21(23)28)33-18-8-10-19(11-9-18)34(30,31)26-12-6-7-13-26/h8-11H,5-7,12-16H2,1-4H3
InChIKeySQMWDASZWVZUTG-UHFFFAOYSA-N
XLogP4.45
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6,6-trimethyl-4-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-5,7-dihydroindol-1-yl]acetate?
The IUPAC name of ethyl 2-[2,6,6-trimethyl-4-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-5,7-dihydroindol-1-yl]acetate (CID 45256748) is ethyl 2-[2,6,6-trimethyl-4-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-5,7-dihydroindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2,6,6-trimethyl-4-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-5,7-dihydroindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2,6,6-trimethyl-4-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-5,7-dihydroindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Sc2ccc(S(=O)(=O)N3CCCC3)cc2)c2c1CC(C)(C)CC2=O.
What is the InChIKey of ethyl 2-[2,6,6-trimethyl-4-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-5,7-dihydroindol-1-yl]acetate?
The InChIKey is SQMWDASZWVZUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S2/c1-5-32-22(29)16-27-17(2)24(23-20(27)14-25(3,4)15-21(23)28)33-18-8-10-19(11-9-18)34(30,31)26-12-6-7-13-26/h8-11H,5-7,12-16H2,1-4H3.
What are the key properties of ethyl 2-[2,6,6-trimethyl-4-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-5,7-dihydroindol-1-yl]acetate?
ethyl 2-[2,6,6-trimethyl-4-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-5,7-dihydroindol-1-yl]acetate has a molecular weight of 504.67 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6,6-trimethyl-4-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-5,7-dihydroindol-1-yl]acetate is sourced from PubChem (CID 45256748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).