(2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide

C21H19ClN2O2 — CID 177480918

IUPAC(2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)[C@@]2(C#N)Cc3ccc(Cl)cc3C2=O)cc1
InChIInChI=1S/C21H19ClN2O2/c1-20(2,3)14-5-8-16(9-6-14)24-19(26)21(12-23)11-13-4-7-15(22)10-17(13)18(21)25/h4-10H,11H2,1-3H3,(H,24,26)/t21-/m1/s1
InChIKeyLWGNJTNJCIXTCO-OAQYLSRUSA-N
MW366.85 g/mol
LogP4.52
Rot. Bonds2

About (2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide

(2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide (PubChem CID 177480918) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is (2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide
PubChem CID177480918
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name(2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)[C@@]2(C#N)Cc3ccc(Cl)cc3C2=O)cc1
InChIInChI=1S/C21H19ClN2O2/c1-20(2,3)14-5-8-16(9-6-14)24-19(26)21(12-23)11-13-4-7-15(22)10-17(13)18(21)25/h4-10H,11H2,1-3H3,(H,24,26)/t21-/m1/s1
InChIKeyLWGNJTNJCIXTCO-OAQYLSRUSA-N
XLogP4.52
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide?
The IUPAC name of (2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide (CID 177480918) is (2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide.
What is the SMILES notation for (2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide?
The canonical SMILES for (2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide is CC(C)(C)c1ccc(NC(=O)[C@@]2(C#N)Cc3ccc(Cl)cc3C2=O)cc1.
What is the InChIKey of (2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide?
The InChIKey is LWGNJTNJCIXTCO-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c1-20(2,3)14-5-8-16(9-6-14)24-19(26)21(12-23)11-13-4-7-15(22)10-17(13)18(21)25/h4-10H,11H2,1-3H3,(H,24,26)/t21-/m1/s1.
What are the key properties of (2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide?
(2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide has a molecular weight of 366.85 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide is sourced from PubChem (CID 177480918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).