tert-butyl 2-ethenyl-2,3-dihydroindole-1-carboxylate

C15H19NO2 — CID 22953132

IUPACtert-butyl 2-ethenyl-2,3-dihydroindole-1-carboxylate
SMILESC=CC1Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO2/c1-5-12-10-11-8-6-7-9-13(11)16(12)14(17)18-15(2,3)4/h5-9,12H,1,10H2,2-4H3
InChIKeyITZOEVNFHYTNKQ-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.54
Rot. Bonds1

About tert-butyl 2-ethenyl-2,3-dihydroindole-1-carboxylate

tert-butyl 2-ethenyl-2,3-dihydroindole-1-carboxylate (PubChem CID 22953132) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl 2-ethenyl-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethenyl-2,3-dihydroindole-1-carboxylate
PubChem CID22953132
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nametert-butyl 2-ethenyl-2,3-dihydroindole-1-carboxylate
SMILESC=CC1Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO2/c1-5-12-10-11-8-6-7-9-13(11)16(12)14(17)18-15(2,3)4/h5-9,12H,1,10H2,2-4H3
InChIKeyITZOEVNFHYTNKQ-UHFFFAOYSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 2-ethenyl-2,3-dihydroindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethenyl-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-ethenyl-2,3-dihydroindole-1-carboxylate (CID 22953132) is tert-butyl 2-ethenyl-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethenyl-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethenyl-2,3-dihydroindole-1-carboxylate is C=CC1Cc2ccccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethenyl-2,3-dihydroindole-1-carboxylate?
The InChIKey is ITZOEVNFHYTNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-5-12-10-11-8-6-7-9-13(11)16(12)14(17)18-15(2,3)4/h5-9,12H,1,10H2,2-4H3.
What are the key properties of tert-butyl 2-ethenyl-2,3-dihydroindole-1-carboxylate?
tert-butyl 2-ethenyl-2,3-dihydroindole-1-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethenyl-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 22953132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).