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

C25H32N2O6S2 — CID 45256747

IUPACethyl 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C25H32N2O6S2/c1-5-33-22(29)16-27-17(2)24(23-20(27)14-25(3,4)15-21(23)28)34-18-6-8-19(9-7-18)35(30,31)26-10-12-32-13-11-26/h6-9H,5,10-16H2,1-4H3
InChIKeyMETYCVCPRYIERI-UHFFFAOYSA-N
MW520.67 g/mol
LogP3.69
Rot. Bonds7

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

ethyl 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate (PubChem CID 45256747) has the molecular formula C25H32N2O6S2 and a molecular weight of 520.67 g/mol. Its IUPAC name is ethyl 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate
PubChem CID45256747
Molecular FormulaC25H32N2O6S2
Molecular Weight520.67 g/mol
Exact Mass520.17
IUPAC Nameethyl 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C25H32N2O6S2/c1-5-33-22(29)16-27-17(2)24(23-20(27)14-25(3,4)15-21(23)28)34-18-6-8-19(9-7-18)35(30,31)26-10-12-32-13-11-26/h6-9H,5,10-16H2,1-4H3
InChIKeyMETYCVCPRYIERI-UHFFFAOYSA-N
XLogP3.69
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The IUPAC name of ethyl 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate (CID 45256747) is ethyl 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2c1CC(C)(C)CC2=O.
What is the InChIKey of ethyl 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The InChIKey is METYCVCPRYIERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S2/c1-5-33-22(29)16-27-17(2)24(23-20(27)14-25(3,4)15-21(23)28)34-18-6-8-19(9-7-18)35(30,31)26-10-12-32-13-11-26/h6-9H,5,10-16H2,1-4H3.
What are the key properties of ethyl 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
ethyl 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate has a molecular weight of 520.67 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate is sourced from PubChem (CID 45256747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).