[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate

C19H15ClN2O3 — CID 9010525

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H15ClN2O3/c20-16-7-6-15(10-21)17(9-16)22-18(23)11-25-19(24)14-5-4-12-2-1-3-13(12)8-14/h4-9H,1-3,11H2,(H,22,23)
InChIKeyNEEVFPWLSNCESK-UHFFFAOYSA-N
MW354.79 g/mol
LogP3.50
Rot. Bonds4

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 9010525) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
PubChem CID9010525
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H15ClN2O3/c20-16-7-6-15(10-21)17(9-16)22-18(23)11-25-19(24)14-5-4-12-2-1-3-13(12)8-14/h4-9H,1-3,11H2,(H,22,23)
InChIKeyNEEVFPWLSNCESK-UHFFFAOYSA-N
XLogP3.50
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate
CID 4858479
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504530
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010573
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670497
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4681833
[2-(3,5-dichloroanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706306
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2352785
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7764075
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564022
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194709
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854513

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate (CID 9010525) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate is N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is NEEVFPWLSNCESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c20-16-7-6-15(10-21)17(9-16)22-18(23)11-25-19(24)14-5-4-12-2-1-3-13(12)8-14/h4-9H,1-3,11H2,(H,22,23).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 354.79 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 9010525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).