ethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate

C15H17NO2 — CID 55063107

IUPACethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate
SMILESC#CCNC1(C(=O)OCC)Cc2ccccc2C1
InChIInChI=1S/C15H17NO2/c1-3-9-16-15(14(17)18-4-2)10-12-7-5-6-8-13(12)11-15/h1,5-8,16H,4,9-11H2,2H3
InChIKeyBXDDBAKXMZQWQM-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.31
Rot. Bonds4

About ethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate

ethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate (PubChem CID 55063107) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is ethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate
PubChem CID55063107
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nameethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate
SMILESC#CCNC1(C(=O)OCC)Cc2ccccc2C1
InChIInChI=1S/C15H17NO2/c1-3-9-16-15(14(17)18-4-2)10-12-7-5-6-8-13(12)11-15/h1,5-8,16H,4,9-11H2,2H3
InChIKeyBXDDBAKXMZQWQM-UHFFFAOYSA-N
XLogP1.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate (CID 55063107) is ethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate is C#CCNC1(C(=O)OCC)Cc2ccccc2C1.
What is the InChIKey of ethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate?
The InChIKey is BXDDBAKXMZQWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-3-9-16-15(14(17)18-4-2)10-12-7-5-6-8-13(12)11-15/h1,5-8,16H,4,9-11H2,2H3.
What are the key properties of ethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate?
ethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 55063107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).