tert-butyl 5-ethynyl-2,3-dihydroindole-1-carboxylate

C15H17NO2 — CID 91666219

IUPACtert-butyl 5-ethynyl-2,3-dihydroindole-1-carboxylate
SMILESC#Cc1ccc2c(c1)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C15H17NO2/c1-5-11-6-7-13-12(10-11)8-9-16(13)14(17)18-15(2,3)4/h1,6-7,10H,8-9H2,2-4H3
InChIKeyVUKVJTRSPIJTKC-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.97
Rot. Bonds

About tert-butyl 5-ethynyl-2,3-dihydroindole-1-carboxylate

tert-butyl 5-ethynyl-2,3-dihydroindole-1-carboxylate (PubChem CID 91666219) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is tert-butyl 5-ethynyl-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-ethynyl-2,3-dihydroindole-1-carboxylate
PubChem CID91666219
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nametert-butyl 5-ethynyl-2,3-dihydroindole-1-carboxylate
SMILESC#Cc1ccc2c(c1)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C15H17NO2/c1-5-11-6-7-13-12(10-11)8-9-16(13)14(17)18-15(2,3)4/h1,6-7,10H,8-9H2,2-4H3
InChIKeyVUKVJTRSPIJTKC-UHFFFAOYSA-N
XLogP2.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethynyl-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-ethynyl-2,3-dihydroindole-1-carboxylate (CID 91666219) is tert-butyl 5-ethynyl-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-ethynyl-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-ethynyl-2,3-dihydroindole-1-carboxylate is C#Cc1ccc2c(c1)CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-ethynyl-2,3-dihydroindole-1-carboxylate?
The InChIKey is VUKVJTRSPIJTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-5-11-6-7-13-12(10-11)8-9-16(13)14(17)18-15(2,3)4/h1,6-7,10H,8-9H2,2-4H3.
What are the key properties of tert-butyl 5-ethynyl-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-ethynyl-2,3-dihydroindole-1-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethynyl-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 91666219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).