tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate

C19H23NO4 — CID 138968343

IUPACtert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate
SMILESC=C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)OCC
InChIInChI=1S/C19H23NO4/c1-6-23-17(21)13(2)11-14-12-20(18(22)24-19(3,4)5)16-10-8-7-9-15(14)16/h7-10,12H,2,6,11H2,1,3-5H3
InChIKeyLENCSZAWFAWMNN-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.09
Rot. Bonds4

About tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate

tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate (PubChem CID 138968343) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate
PubChem CID138968343
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nametert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate
SMILESC=C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)OCC
InChIInChI=1S/C19H23NO4/c1-6-23-17(21)13(2)11-14-12-20(18(22)24-19(3,4)5)16-10-8-7-9-15(14)16/h7-10,12H,2,6,11H2,1,3-5H3
InChIKeyLENCSZAWFAWMNN-UHFFFAOYSA-N
XLogP4.09
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
CID 10572537
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
tert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 11751900
CID 163971727
CID 163971727
tert-butyl 3-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxopentyl]indole-1-carboxylate
CID 21032469

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate (CID 138968343) is tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate is C=C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)OCC.
What is the InChIKey of tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate?
The InChIKey is LENCSZAWFAWMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-6-23-17(21)13(2)11-14-12-20(18(22)24-19(3,4)5)16-10-8-7-9-15(14)16/h7-10,12H,2,6,11H2,1,3-5H3.
What are the key properties of tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate?
tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate is sourced from PubChem (CID 138968343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).