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

C15H16ClNO3 — CID 146095225

IUPACethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate
SMILESC=CC(=O)NC1(C(=O)OCC)Cc2ccc(Cl)cc2C1
InChIInChI=1S/C15H16ClNO3/c1-3-13(18)17-15(14(19)20-4-2)8-10-5-6-12(16)7-11(10)9-15/h3,5-7H,1,4,8-9H2,2H3,(H,17,18)
InChIKeyGXDAEADKMOHTNZ-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.04
Rot. Bonds4

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

ethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate (PubChem CID 146095225) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is ethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate
PubChem CID146095225
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Nameethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate
SMILESC=CC(=O)NC1(C(=O)OCC)Cc2ccc(Cl)cc2C1
InChIInChI=1S/C15H16ClNO3/c1-3-13(18)17-15(14(19)20-4-2)8-10-5-6-12(16)7-11(10)9-15/h3,5-7H,1,4,8-9H2,2H3,(H,17,18)
InChIKeyGXDAEADKMOHTNZ-UHFFFAOYSA-N
XLogP2.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-chloro-2-(propylamino)-1,3-dihydroindene-2-carboxylate
CID 113291830
ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate
CID 113291841
ethyl (2R)-2-amino-5-chloro-1,3-dihydroindene-2-carboxylate
CID 97290484
ethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate
CID 68666879
ethyl 2-acetamido-5,6-dimethylidene-1,3-dihydroindene-2-carboxylate
CID 101355139
5-chloro-2-(ethylamino)-1,3-dihydroindene-2-carboxamide
CID 115349249
ethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate
CID 12986070
ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68667339
ethyl 1-amino-5-chloro-2,3-dihydroindene-1-carboxylate
CID 56646988
ethyl 5-(4-chlorophenyl)-2-[[2-(3-phenylmethoxyphenyl)acetyl]amino]-1,3-dihydroindene-2-carboxylate
CID 68666852
ethyl 2-[(5-chloro-2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
CID 59314167
ethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate
CID 68667246

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate (CID 146095225) is ethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate is C=CC(=O)NC1(C(=O)OCC)Cc2ccc(Cl)cc2C1.
What is the InChIKey of ethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate?
The InChIKey is GXDAEADKMOHTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-3-13(18)17-15(14(19)20-4-2)8-10-5-6-12(16)7-11(10)9-15/h3,5-7H,1,4,8-9H2,2H3,(H,17,18).
What are the key properties of ethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate?
ethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate has a molecular weight of 293.75 g/mol, XLogP of 2.04, 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-enoylamino)-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 146095225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).