2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C21H25NO5S — CID 46691459

IUPAC2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCc1cccc(C)c1OCCOC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O
InChIInChI=1S/C21H25NO5S/c1-14-6-5-7-15(2)20(14)26-10-11-27-21(23)17-8-9-19-18(13-17)12-16(3)22(19)28(4,24)25/h5-9,13,16H,10-12H2,1-4H3
InChIKeyFCFFZDJOBDEEIA-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.25
Rot. Bonds6

About 2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 46691459) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID46691459
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCc1cccc(C)c1OCCOC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O
InChIInChI=1S/C21H25NO5S/c1-14-6-5-7-15(2)20(14)26-10-11-27-21(23)17-8-9-19-18(13-17)12-16(3)22(19)28(4,24)25/h5-9,13,16H,10-12H2,1-4H3
InChIKeyFCFFZDJOBDEEIA-UHFFFAOYSA-N
XLogP3.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8777243
(2,6-dimethylphenyl) (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8777244
(2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472400
2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9063978
[2-(dimethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064244
[2-(2-methoxyethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064164
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8677189
(2-chlorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55382011
(4-chlorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55382144
(2-oxo-2-thiophen-2-ylethyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064099
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 33404004
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385859

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of 2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 46691459) is 2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for 2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is Cc1cccc(C)c1OCCOC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O.
What is the InChIKey of 2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is FCFFZDJOBDEEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-14-6-5-7-15(2)20(14)26-10-11-27-21(23)17-8-9-19-18(13-17)12-16(3)22(19)28(4,24)25/h5-9,13,16H,10-12H2,1-4H3.
What are the key properties of 2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 46691459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).