ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate

C15H16ClNO2 — CID 113291841

IUPACethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate
SMILESC#CCNC1(C(=O)OCC)Cc2ccc(Cl)cc2C1
InChIInChI=1S/C15H16ClNO2/c1-3-7-17-15(14(18)19-4-2)9-11-5-6-13(16)8-12(11)10-15/h1,5-6,8,17H,4,7,9-10H2,2H3
InChIKeyGDWQOYCJOUFXSX-UHFFFAOYSA-N
MW277.75 g/mol
LogP1.96
Rot. Bonds4

About ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate

ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate (PubChem CID 113291841) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate
PubChem CID113291841
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Nameethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate
SMILESC#CCNC1(C(=O)OCC)Cc2ccc(Cl)cc2C1
InChIInChI=1S/C15H16ClNO2/c1-3-7-17-15(14(18)19-4-2)9-11-5-6-13(16)8-12(11)10-15/h1,5-6,8,17H,4,7,9-10H2,2H3
InChIKeyGDWQOYCJOUFXSX-UHFFFAOYSA-N
XLogP1.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-chloro-2-(propylamino)-1,3-dihydroindene-2-carboxylate
CID 113291830
ethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate
CID 55063107
ethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate
CID 146095225
ethyl (2R)-2-amino-5-chloro-1,3-dihydroindene-2-carboxylate
CID 97290484
5-chloro-2-(ethylamino)-1,3-dihydroindene-2-carboxamide
CID 115349249
ethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate
CID 68666879
ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate
CID 62365824
5-chloro-2-(2-methylpropylamino)-1,3-dihydroindene-2-carboxamide
CID 113291821
ethyl 1-amino-5-chloro-2,3-dihydroindene-1-carboxylate
CID 56646988
ethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate
CID 80700136
ethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate
CID 114818422
5-chloro-2-(cyclopropylmethylamino)-1,3-dihydroindene-2-carboxylic acid
CID 115349312

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate (CID 113291841) is ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate is C#CCNC1(C(=O)OCC)Cc2ccc(Cl)cc2C1.
What is the InChIKey of ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate?
The InChIKey is GDWQOYCJOUFXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-3-7-17-15(14(18)19-4-2)9-11-5-6-13(16)8-12(11)10-15/h1,5-6,8,17H,4,7,9-10H2,2H3.
What are the key properties of ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate?
ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate has a molecular weight of 277.75 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 113291841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).