tert-butyl 1-methyl-2-oxo-3-prop-2-enylindole-3-carboxylate

C17H21NO3 — CID 46188269

IUPACtert-butyl 1-methyl-2-oxo-3-prop-2-enylindole-3-carboxylate
SMILESC=CCC1(C(=O)OC(C)(C)C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C17H21NO3/c1-6-11-17(15(20)21-16(2,3)4)12-9-7-8-10-13(12)18(5)14(17)19/h6-10H,1,11H2,2-5H3
InChIKeyAWLHAQRXNDNOAL-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.82
Rot. Bonds3

About tert-butyl 1-methyl-2-oxo-3-prop-2-enylindole-3-carboxylate

tert-butyl 1-methyl-2-oxo-3-prop-2-enylindole-3-carboxylate (PubChem CID 46188269) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl 1-methyl-2-oxo-3-prop-2-enylindole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-2-oxo-3-prop-2-enylindole-3-carboxylate
PubChem CID46188269
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nametert-butyl 1-methyl-2-oxo-3-prop-2-enylindole-3-carboxylate
SMILESC=CCC1(C(=O)OC(C)(C)C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C17H21NO3/c1-6-11-17(15(20)21-16(2,3)4)12-9-7-8-10-13(12)18(5)14(17)19/h6-10H,1,11H2,2-5H3
InChIKeyAWLHAQRXNDNOAL-UHFFFAOYSA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-2-oxo-3-prop-2-enylindole-3-carboxylate?
The IUPAC name of tert-butyl 1-methyl-2-oxo-3-prop-2-enylindole-3-carboxylate (CID 46188269) is tert-butyl 1-methyl-2-oxo-3-prop-2-enylindole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-2-oxo-3-prop-2-enylindole-3-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-2-oxo-3-prop-2-enylindole-3-carboxylate is C=CCC1(C(=O)OC(C)(C)C)C(=O)N(C)c2ccccc21.
What is the InChIKey of tert-butyl 1-methyl-2-oxo-3-prop-2-enylindole-3-carboxylate?
The InChIKey is AWLHAQRXNDNOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-6-11-17(15(20)21-16(2,3)4)12-9-7-8-10-13(12)18(5)14(17)19/h6-10H,1,11H2,2-5H3.
What are the key properties of tert-butyl 1-methyl-2-oxo-3-prop-2-enylindole-3-carboxylate?
tert-butyl 1-methyl-2-oxo-3-prop-2-enylindole-3-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-2-oxo-3-prop-2-enylindole-3-carboxylate is sourced from PubChem (CID 46188269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).