tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxo-3H-indole-1-carboxylate

C17H21NO5 — CID 53381738

IUPACtert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxo-3H-indole-1-carboxylate
SMILESCCOC(=O)CC1C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C17H21NO5/c1-5-22-14(19)10-12-11-8-6-7-9-13(11)18(15(12)20)16(21)23-17(2,3)4/h6-9,12H,5,10H2,1-4H3
InChIKeyAAKBGGVPUGBQSE-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxo-3H-indole-1-carboxylate

tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxo-3H-indole-1-carboxylate (PubChem CID 53381738) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxo-3H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxo-3H-indole-1-carboxylate
PubChem CID53381738
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nametert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxo-3H-indole-1-carboxylate
SMILESCCOC(=O)CC1C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C17H21NO5/c1-5-22-14(19)10-12-11-8-6-7-9-13(11)18(15(12)20)16(21)23-17(2,3)4/h6-9,12H,5,10H2,1-4H3
InChIKeyAAKBGGVPUGBQSE-UHFFFAOYSA-N
XLogP3.01
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Oxindole-3-acetic acid
CID 3080590
ethyl 2-oxo-2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetate
CID 372101
ethyl (1S,2S)-2'-oxospiro[cyclopropane-2,3'-indoline]-1-carboxylate
CID 15956407
ethyl (1S,2S)-5'-fluoro-2'-oxo-spiro[cyclopropane-2,3'-indoline]-1-carboxylate
CID 15956408
ethyl (1S,2S)-5'-iodo-2'-oxo-spiro[cyclopropane-2,3'-indoline]-1-carboxylate
CID 15956410
1H-Indole-3-acetic acid, 2,3-dihydro-2-oxo-, methyl ester
CID 11287197
2-{1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indol-3-yl}acetic acid
CID 18545815
1-tert-butyl 3-methyl 2,3-dihydro-1H-indole-1,3-dicarboxylate
CID 42614559
2-Oxoindole-3-acetic acid
CID 25200337
ethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
CID 122194592
Tert-butyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate
CID 69385014
(1-Methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
CID 3159608

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxo-3H-indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxo-3H-indole-1-carboxylate (CID 53381738) is tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxo-3H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxo-3H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxo-3H-indole-1-carboxylate is CCOC(=O)CC1C(=O)N(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxo-3H-indole-1-carboxylate?
The InChIKey is AAKBGGVPUGBQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-5-22-14(19)10-12-11-8-6-7-9-13(11)18(15(12)20)16(21)23-17(2,3)4/h6-9,12H,5,10H2,1-4H3.
What are the key properties of tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxo-3H-indole-1-carboxylate?
tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxo-3H-indole-1-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxo-3H-indole-1-carboxylate is sourced from PubChem (CID 53381738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).