ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate

C21H21NO5 — CID 1319681

IUPACethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)COc3ccccc3)cc12
InChIInChI=1S/C21H21NO5/c1-4-25-21(24)20-14(2)22(3)18-11-10-16(12-17(18)20)27-19(23)13-26-15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3
InChIKeyXXWGIXJXUBLKBV-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.65
Rot. Bonds6

About ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate

ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate (PubChem CID 1319681) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate
PubChem CID1319681
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Nameethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)COc3ccccc3)cc12
InChIInChI=1S/C21H21NO5/c1-4-25-21(24)20-14(2)22(3)18-11-10-16(12-17(18)20)27-19(23)13-26-15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3
InChIKeyXXWGIXJXUBLKBV-UHFFFAOYSA-N
XLogP3.65
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1,2-dimethyl-5-(methylcarbamoyloxy)indole-3-carboxylate
CID 792346
ethyl 5-(2-ethoxy-2-oxoethoxy)-1-(4-ethoxyphenyl)-2-methylindole-3-carboxylate
CID 1038232
2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium
CID 4075047
ethyl 1,2-dimethyl-5-[(2R)-pentan-2-yl]oxyindole-3-carboxylate
CID 99990884
ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 1091088
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757
[3-benzoyl-1-(4-bromophenyl)-2-methylindol-5-yl] 2-phenoxyacetate
CID 23883919
ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate
CID 3931042
ethyl 5-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy-1,2-dimethylindole-3-carboxylate
CID 1084360
ethyl 5-[(1-benzyl-5-iodotriazol-4-yl)methoxy]-1,2-dimethylindole-3-carboxylate
CID 134853353
ethyl 5-[3-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-1,2-dimethylindole-3-carboxylate
CID 175423520
ethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate
CID 2957310

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate?
The IUPAC name of ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate (CID 1319681) is ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate.
What is the SMILES notation for ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate?
The canonical SMILES for ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2ccc(OC(=O)COc3ccccc3)cc12.
What is the InChIKey of ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate?
The InChIKey is XXWGIXJXUBLKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-4-25-21(24)20-14(2)22(3)18-11-10-16(12-17(18)20)27-19(23)13-26-15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate?
ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate is sourced from PubChem (CID 1319681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).