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

C28H37NO5S — CID 45257108

IUPACethyl 2-[3-[(2-cyclohexylsulfonylphenyl)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/C28H37NO5S/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/h9-11,14,21H,5-8,12-13,15-18H2,1-4H3
InChIKeyXODIYZATISKZKN-UHFFFAOYSA-N
MW499.67 g/mol
LogP5.21
Rot. Bonds7

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

ethyl 2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate (PubChem CID 45257108) has the molecular formula C28H37NO5S and a molecular weight of 499.67 g/mol. Its IUPAC name is ethyl 2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate
PubChem CID45257108
Molecular FormulaC28H37NO5S
Molecular Weight499.67 g/mol
Exact Mass499.24
IUPAC Nameethyl 2-[3-[(2-cyclohexylsulfonylphenyl)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/C28H37NO5S/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/h9-11,14,21H,5-8,12-13,15-18H2,1-4H3
InChIKeyXODIYZATISKZKN-UHFFFAOYSA-N
XLogP5.21
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.67
LogP ≤ 55.21
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-cyclohexylsulfonylphenyl)methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate (CID 45257108) is ethyl 2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(2-cyclohexylsulfonylphenyl)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-cyclohexylsulfonylphenyl)methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
The InChIKey is XODIYZATISKZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5S/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/h9-11,14,21H,5-8,12-13,15-18H2,1-4H3.
What are the key properties of ethyl 2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate?
ethyl 2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate has a molecular weight of 499.67 g/mol, XLogP of 5.21, 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-cyclohexylsulfonylphenyl)methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetate is sourced from PubChem (CID 45257108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).