ethyl 2-[3-(4-chlorosulfonylphenyl)sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate

C21H26ClNO4S2 — CID 58564119

IUPACethyl 2-[3-(4-chlorosulfonylphenyl)sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(S(=O)(=O)Cl)cc2)c2c1CCC(C)(C)C2
InChIInChI=1S/C21H26ClNO4S2/c1-5-27-19(24)13-23-14(2)20(17-12-21(3,4)11-10-18(17)23)28-15-6-8-16(9-7-15)29(22,25)26/h6-9H,5,10-13H2,1-4H3
InChIKeyGOZHHGDUGXFAKA-UHFFFAOYSA-N
MW456.03 g/mol
LogP4.95
Rot. Bonds6

About ethyl 2-[3-(4-chlorosulfonylphenyl)sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate

ethyl 2-[3-(4-chlorosulfonylphenyl)sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate (PubChem CID 58564119) has the molecular formula C21H26ClNO4S2 and a molecular weight of 456.03 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorosulfonylphenyl)sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorosulfonylphenyl)sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate
PubChem CID58564119
Molecular FormulaC21H26ClNO4S2
Molecular Weight456.03 g/mol
Exact Mass455.10
IUPAC Nameethyl 2-[3-(4-chlorosulfonylphenyl)sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(S(=O)(=O)Cl)cc2)c2c1CCC(C)(C)C2
InChIInChI=1S/C21H26ClNO4S2/c1-5-27-19(24)13-23-14(2)20(17-12-21(3,4)11-10-18(17)23)28-15-6-8-16(9-7-15)29(22,25)26/h6-9H,5,10-13H2,1-4H3
InChIKeyGOZHHGDUGXFAKA-UHFFFAOYSA-N
XLogP4.95
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.03
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-(4-chlorosulfonylphenyl)sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate
CID 143971602
ethyl 2-[2,5,5-trimethyl-3-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-indol-1-yl]acetate
CID 45254615
ethyl 2-[3-(4-bromo-2-chlorosulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
CID 58564153
2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
CID 45254227
2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
CID 45256925
ethyl 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
CID 86697486
ethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate
CID 69122919
ethyl 2-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-carbazole]-9'-ylacetate
CID 11483877
ethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate
CID 59487227
ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114
ethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate
CID 141261636
ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate
CID 167724205

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorosulfonylphenyl)sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-chlorosulfonylphenyl)sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate (CID 58564119) is ethyl 2-[3-(4-chlorosulfonylphenyl)sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorosulfonylphenyl)sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chlorosulfonylphenyl)sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Sc2ccc(S(=O)(=O)Cl)cc2)c2c1CCC(C)(C)C2.
What is the InChIKey of ethyl 2-[3-(4-chlorosulfonylphenyl)sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate?
The InChIKey is GOZHHGDUGXFAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO4S2/c1-5-27-19(24)13-23-14(2)20(17-12-21(3,4)11-10-18(17)23)28-15-6-8-16(9-7-15)29(22,25)26/h6-9H,5,10-13H2,1-4H3.
What are the key properties of ethyl 2-[3-(4-chlorosulfonylphenyl)sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate?
ethyl 2-[3-(4-chlorosulfonylphenyl)sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate has a molecular weight of 456.03 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorosulfonylphenyl)sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate is sourced from PubChem (CID 58564119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).