ethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate

C19H23NO3 — CID 11088298

IUPACethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate
SMILESCCOC(=O)n1c(C(C)(C)C)c(/C=C/C(C)=O)c2ccccc21
InChIInChI=1S/C19H23NO3/c1-6-23-18(22)20-16-10-8-7-9-14(16)15(12-11-13(2)21)17(20)19(3,4)5/h7-12H,6H2,1-5H3/b12-11+
InChIKeyUYNRMNGJBYFOHO-VAWYXSNFSA-N
MW313.40 g/mol
LogP4.55
Rot. Bonds3

About ethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate

ethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate (PubChem CID 11088298) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate
PubChem CID11088298
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Nameethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate
SMILESCCOC(=O)n1c(C(C)(C)C)c(/C=C/C(C)=O)c2ccccc21
InChIInChI=1S/C19H23NO3/c1-6-23-18(22)20-16-10-8-7-9-14(16)15(12-11-13(2)21)17(20)19(3,4)5/h7-12H,6H2,1-5H3/b12-11+
InChIKeyUYNRMNGJBYFOHO-VAWYXSNFSA-N
XLogP4.55
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate
CID 11360053
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
4-(1-methyl-2-propan-2-ylindol-3-yl)but-3-en-2-one
CID 78051191
(E)-4-(2-hydroxynaphthalen-1-yl)but-3-en-2-one
CID 14509487
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
ethyl 3-amino-2-benzoylindole-1-carboxylate
CID 10638516
ethyl 2-carbazol-9-ylprop-2-enoate
CID 23150324
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
7-O-tert-butyl 5-O-ethyl benzo[c]carbazole-5,7-dicarboxylate
CID 122233617
1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate
CID 59409118
ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate
CID 11415518
tert-butyl 2-(1-acetyl-2-tert-butylindol-3-yl)-2-oxoacetate
CID 133058278

Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate?
The IUPAC name of ethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate (CID 11088298) is ethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate?
The canonical SMILES for ethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate is CCOC(=O)n1c(C(C)(C)C)c(/C=C/C(C)=O)c2ccccc21.
What is the InChIKey of ethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate?
The InChIKey is UYNRMNGJBYFOHO-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H23NO3/c1-6-23-18(22)20-16-10-8-7-9-14(16)15(12-11-13(2)21)17(20)19(3,4)5/h7-12H,6H2,1-5H3/b12-11+.
What are the key properties of ethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate?
ethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate is sourced from PubChem (CID 11088298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).