tert-butyl 2-prop-2-enylindole-1-carboxylate

C16H19NO2 — CID 71425523

IUPACtert-butyl 2-prop-2-enylindole-1-carboxylate
SMILESC=CCc1cc2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO2/c1-5-8-13-11-12-9-6-7-10-14(12)17(13)15(18)19-16(2,3)4/h5-7,9-11H,1,8H2,2-4H3
InChIKeyXDNUHFOXAHFXCI-UHFFFAOYSA-N
MW257.33 g/mol
LogP4.15
Rot. Bonds2

About tert-butyl 2-prop-2-enylindole-1-carboxylate

tert-butyl 2-prop-2-enylindole-1-carboxylate (PubChem CID 71425523) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 2-prop-2-enylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-prop-2-enylindole-1-carboxylate
PubChem CID71425523
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Nametert-butyl 2-prop-2-enylindole-1-carboxylate
SMILESC=CCc1cc2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO2/c1-5-8-13-11-12-9-6-7-10-14(12)17(13)15(18)19-16(2,3)4/h5-7,9-11H,1,8H2,2-4H3
InChIKeyXDNUHFOXAHFXCI-UHFFFAOYSA-N
XLogP4.15
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-prop-2-enylindole-1-carboxylate?
The IUPAC name of tert-butyl 2-prop-2-enylindole-1-carboxylate (CID 71425523) is tert-butyl 2-prop-2-enylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-prop-2-enylindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-prop-2-enylindole-1-carboxylate is C=CCc1cc2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-prop-2-enylindole-1-carboxylate?
The InChIKey is XDNUHFOXAHFXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-5-8-13-11-12-9-6-7-10-14(12)17(13)15(18)19-16(2,3)4/h5-7,9-11H,1,8H2,2-4H3.
What are the key properties of tert-butyl 2-prop-2-enylindole-1-carboxylate?
tert-butyl 2-prop-2-enylindole-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-prop-2-enylindole-1-carboxylate is sourced from PubChem (CID 71425523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).