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

C21H20N2O2 — CID 177462049

IUPAC(2R)-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)[C@@]2(C#N)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C21H20N2O2/c1-20(2,3)15-8-10-16(11-9-15)23-19(25)21(13-22)12-14-6-4-5-7-17(14)18(21)24/h4-11H,12H2,1-3H3,(H,23,25)/t21-/m1/s1
InChIKeyXYHGDSUEEQABRM-OAQYLSRUSA-N
MW332.40 g/mol
LogP3.87
Rot. Bonds2

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

(2R)-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide (PubChem CID 177462049) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (2R)-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide
PubChem CID177462049
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(2R)-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)[C@@]2(C#N)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C21H20N2O2/c1-20(2,3)15-8-10-16(11-9-15)23-19(25)21(13-22)12-14-6-4-5-7-17(14)18(21)24/h4-11H,12H2,1-3H3,(H,23,25)/t21-/m1/s1
InChIKeyXYHGDSUEEQABRM-OAQYLSRUSA-N
XLogP3.87
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.87
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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Related Compounds

(2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide
CID 177480918
(2R)-6-bromo-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide
CID 177491876
N-(4-tert-butylphenyl)-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxamide
CID 162416138
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
(2S)-N-(1-adamantyl)-2-cyano-3-oxo-1H-indene-2-carboxamide
CID 177395011
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202
2-(2-methyl-3-oxo-1H-inden-2-yl)acetonitrile
CID 122218044
N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide
CID 43315681
N-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108968687
1-(4-tert-butylphenyl)-3-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]urea
CID 90581362
ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate
CID 134953328

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide?
The IUPAC name of (2R)-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide (CID 177462049) is (2R)-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide.
What is the SMILES notation for (2R)-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide?
The canonical SMILES for (2R)-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide is CC(C)(C)c1ccc(NC(=O)[C@@]2(C#N)Cc3ccccc3C2=O)cc1.
What is the InChIKey of (2R)-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide?
The InChIKey is XYHGDSUEEQABRM-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-20(2,3)15-8-10-16(11-9-15)23-19(25)21(13-22)12-14-6-4-5-7-17(14)18(21)24/h4-11H,12H2,1-3H3,(H,23,25)/t21-/m1/s1.
What are the key properties of (2R)-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide?
(2R)-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 3.87, 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)-2-cyano-3-oxo-1H-indene-2-carboxamide is sourced from PubChem (CID 177462049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).