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

C26H34N2O5S2 — CID 45256214

IUPACethyl 2-[2,6,6-trimethyl-3-(4-methyl-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(C)cc2S(=O)(=O)N2CCCC2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C26H34N2O5S2/c1-6-33-23(30)16-28-18(3)25(24-19(28)14-26(4,5)15-20(24)29)34-21-10-9-17(2)13-22(21)35(31,32)27-11-7-8-12-27/h9-10,13H,6-8,11-12,14-16H2,1-5H3
InChIKeyRBNXLKJDEXIQPA-UHFFFAOYSA-N
MW518.70 g/mol
LogP4.76
Rot. Bonds7

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

ethyl 2-[2,6,6-trimethyl-3-(4-methyl-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate (PubChem CID 45256214) has the molecular formula C26H34N2O5S2 and a molecular weight of 518.70 g/mol. Its IUPAC name is ethyl 2-[2,6,6-trimethyl-3-(4-methyl-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,6,6-trimethyl-3-(4-methyl-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate
PubChem CID45256214
Molecular FormulaC26H34N2O5S2
Molecular Weight518.70 g/mol
Exact Mass518.19
IUPAC Nameethyl 2-[2,6,6-trimethyl-3-(4-methyl-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(C)cc2S(=O)(=O)N2CCCC2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C26H34N2O5S2/c1-6-33-23(30)16-28-18(3)25(24-19(28)14-26(4,5)15-20(24)29)34-21-10-9-17(2)13-22(21)35(31,32)27-11-7-8-12-27/h9-10,13H,6-8,11-12,14-16H2,1-5H3
InChIKeyRBNXLKJDEXIQPA-UHFFFAOYSA-N
XLogP4.76
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 54.76
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-3-(4-methyl-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The IUPAC name of ethyl 2-[2,6,6-trimethyl-3-(4-methyl-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate (CID 45256214) is ethyl 2-[2,6,6-trimethyl-3-(4-methyl-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2,6,6-trimethyl-3-(4-methyl-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2,6,6-trimethyl-3-(4-methyl-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Sc2ccc(C)cc2S(=O)(=O)N2CCCC2)c2c1CC(C)(C)CC2=O.
What is the InChIKey of ethyl 2-[2,6,6-trimethyl-3-(4-methyl-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The InChIKey is RBNXLKJDEXIQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S2/c1-6-33-23(30)16-28-18(3)25(24-19(28)14-26(4,5)15-20(24)29)34-21-10-9-17(2)13-22(21)35(31,32)27-11-7-8-12-27/h9-10,13H,6-8,11-12,14-16H2,1-5H3.
What are the key properties of ethyl 2-[2,6,6-trimethyl-3-(4-methyl-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
ethyl 2-[2,6,6-trimethyl-3-(4-methyl-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate has a molecular weight of 518.70 g/mol, XLogP of 4.76, 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-3-(4-methyl-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetate is sourced from PubChem (CID 45256214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).