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

C23H29NO5S — CID 58564117

IUPACethyl 2-[2,6,6-trimethyl-3-[(2-methylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccccc2S(C)(=O)=O)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C23H29NO5S/c1-6-29-21(26)14-24-15(2)17(22-18(24)12-23(3,4)13-19(22)25)11-16-9-7-8-10-20(16)30(5,27)28/h7-10H,6,11-14H2,1-5H3
InChIKeyMHLANUXEVKSBBD-UHFFFAOYSA-N
MW431.55 g/mol
LogP3.51
Rot. Bonds6

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

ethyl 2-[2,6,6-trimethyl-3-[(2-methylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate (PubChem CID 58564117) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is ethyl 2-[2,6,6-trimethyl-3-[(2-methylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,6,6-trimethyl-3-[(2-methylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
PubChem CID58564117
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Nameethyl 2-[2,6,6-trimethyl-3-[(2-methylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccccc2S(C)(=O)=O)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C23H29NO5S/c1-6-29-21(26)14-24-15(2)17(22-18(24)12-23(3,4)13-19(22)25)11-16-9-7-8-10-20(16)30(5,27)28/h7-10H,6,11-14H2,1-5H3
InChIKeyMHLANUXEVKSBBD-UHFFFAOYSA-N
XLogP3.51
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6,6-trimethyl-3-[(2-methylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate?
The IUPAC name of ethyl 2-[2,6,6-trimethyl-3-[(2-methylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate (CID 58564117) is ethyl 2-[2,6,6-trimethyl-3-[(2-methylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2,6,6-trimethyl-3-[(2-methylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2,6,6-trimethyl-3-[(2-methylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Cc2ccccc2S(C)(=O)=O)c2c1CC(C)(C)CC2=O.
What is the InChIKey of ethyl 2-[2,6,6-trimethyl-3-[(2-methylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate?
The InChIKey is MHLANUXEVKSBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-6-29-21(26)14-24-15(2)17(22-18(24)12-23(3,4)13-19(22)25)11-16-9-7-8-10-20(16)30(5,27)28/h7-10H,6,11-14H2,1-5H3.
What are the key properties of ethyl 2-[2,6,6-trimethyl-3-[(2-methylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate?
ethyl 2-[2,6,6-trimethyl-3-[(2-methylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate has a molecular weight of 431.55 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6,6-trimethyl-3-[(2-methylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate is sourced from PubChem (CID 58564117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).