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

C28H31NO5S — CID 45256576

IUPACethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C28H31NO5S/c1-5-34-26(31)18-29-19(2)22(27-23(29)16-28(3,4)17-24(27)30)15-20-11-9-10-14-25(20)35(32,33)21-12-7-6-8-13-21/h6-14H,5,15-18H2,1-4H3
InChIKeySQUQIFZBDHKUCV-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.94
Rot. Bonds7

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

ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate (PubChem CID 45256576) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
PubChem CID45256576
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC Nameethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C28H31NO5S/c1-5-34-26(31)18-29-19(2)22(27-23(29)16-28(3,4)17-24(27)30)15-20-11-9-10-14-25(20)35(32,33)21-12-7-6-8-13-21/h6-14H,5,15-18H2,1-4H3
InChIKeySQUQIFZBDHKUCV-UHFFFAOYSA-N
XLogP4.94
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate (CID 45256576) is ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c1CC(C)(C)CC2=O.
What is the InChIKey of ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The InChIKey is SQUQIFZBDHKUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-5-34-26(31)18-29-19(2)22(27-23(29)16-28(3,4)17-24(27)30)15-20-11-9-10-14-25(20)35(32,33)21-12-7-6-8-13-21/h6-14H,5,15-18H2,1-4H3.
What are the key properties of ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate has a molecular weight of 493.63 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate is sourced from PubChem (CID 45256576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).