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

C22H26ClNO5S2 — CID 58564103

IUPACethyl 2-[3-(2-chlorosulfonyl-4-methylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(C)cc2S(=O)(=O)Cl)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C22H26ClNO5S2/c1-6-29-19(26)12-24-14(3)21(20-15(24)10-22(4,5)11-16(20)25)30-17-8-7-13(2)9-18(17)31(23,27)28/h7-9H,6,10-12H2,1-5H3
InChIKeyKISIENNGZOBCAO-UHFFFAOYSA-N
MW484.04 g/mol
LogP4.90
Rot. Bonds6

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

ethyl 2-[3-(2-chlorosulfonyl-4-methylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate (PubChem CID 58564103) has the molecular formula C22H26ClNO5S2 and a molecular weight of 484.04 g/mol. Its IUPAC name is ethyl 2-[3-(2-chlorosulfonyl-4-methylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-chlorosulfonyl-4-methylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
PubChem CID58564103
Molecular FormulaC22H26ClNO5S2
Molecular Weight484.04 g/mol
Exact Mass483.09
IUPAC Nameethyl 2-[3-(2-chlorosulfonyl-4-methylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(C)cc2S(=O)(=O)Cl)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C22H26ClNO5S2/c1-6-29-19(26)12-24-14(3)21(20-15(24)10-22(4,5)11-16(20)25)30-17-8-7-13(2)9-18(17)31(23,27)28/h7-9H,6,10-12H2,1-5H3
InChIKeyKISIENNGZOBCAO-UHFFFAOYSA-N
XLogP4.90
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-(2-chlorosulfonyl-4-methylphenyl)sulfanyl-2,6,6-trimethyl-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-[3-(2-chlorosulfonyl-4-methylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(2-chlorosulfonyl-4-methylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate (CID 58564103) is ethyl 2-[3-(2-chlorosulfonyl-4-methylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(2-chlorosulfonyl-4-methylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(2-chlorosulfonyl-4-methylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Sc2ccc(C)cc2S(=O)(=O)Cl)c2c1CC(C)(C)CC2=O.
What is the InChIKey of ethyl 2-[3-(2-chlorosulfonyl-4-methylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The InChIKey is KISIENNGZOBCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO5S2/c1-6-29-19(26)12-24-14(3)21(20-15(24)10-22(4,5)11-16(20)25)30-17-8-7-13(2)9-18(17)31(23,27)28/h7-9H,6,10-12H2,1-5H3.
What are the key properties of ethyl 2-[3-(2-chlorosulfonyl-4-methylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
ethyl 2-[3-(2-chlorosulfonyl-4-methylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate has a molecular weight of 484.04 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-chlorosulfonyl-4-methylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate is sourced from PubChem (CID 58564103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).