(2R)-6-bromo-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide

C21H19BrN2O2 — CID 177491876

IUPAC(2R)-6-bromo-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)[C@@]2(C#N)Cc3cc(Br)ccc3C2=O)cc1
InChIInChI=1S/C21H19BrN2O2/c1-20(2,3)14-4-7-16(8-5-14)24-19(26)21(12-23)11-13-10-15(22)6-9-17(13)18(21)25/h4-10H,11H2,1-3H3,(H,24,26)/t21-/m1/s1
InChIKeyKCDQZQFMZJDAML-OAQYLSRUSA-N
MW411.30 g/mol
LogP4.63
Rot. Bonds2

About (2R)-6-bromo-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide

(2R)-6-bromo-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide (PubChem CID 177491876) has the molecular formula C21H19BrN2O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is (2R)-6-bromo-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-bromo-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide
PubChem CID177491876
Molecular FormulaC21H19BrN2O2
Molecular Weight411.30 g/mol
Exact Mass410.06
IUPAC Name(2R)-6-bromo-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)[C@@]2(C#N)Cc3cc(Br)ccc3C2=O)cc1
InChIInChI=1S/C21H19BrN2O2/c1-20(2,3)14-4-7-16(8-5-14)24-19(26)21(12-23)11-13-10-15(22)6-9-17(13)18(21)25/h4-10H,11H2,1-3H3,(H,24,26)/t21-/m1/s1
InChIKeyKCDQZQFMZJDAML-OAQYLSRUSA-N
XLogP4.63
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.63
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)-2-cyano-3-oxo-1H-indene-2-carboxamide
CID 177462049
(2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide
CID 177480918
(2R)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carbonitrile
CID 175573984
N-(4-tert-butylphenyl)-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxamide
CID 162416138
1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea
CID 108884917
5-bromo-N-(4-tert-butylphenyl)-2-methylbenzamide
CID 65307677
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
5-bromospiro[3H-indene-2,4'-cyclopentene]-1-one
CID 155929540
N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide
CID 43315681
1-N-(4-tert-butylphenyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980760
5'-bromospiro[1,3-dioxane-5,2'-3H-indene]-1'-one
CID 23584321
1-N-(4-tert-butylphenyl)-1-N'-(3,4-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981391

Frequently Asked Questions

What is the IUPAC name of (2R)-6-bromo-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide?
The IUPAC name of (2R)-6-bromo-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide (CID 177491876) is (2R)-6-bromo-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide.
What is the SMILES notation for (2R)-6-bromo-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide?
The canonical SMILES for (2R)-6-bromo-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide is CC(C)(C)c1ccc(NC(=O)[C@@]2(C#N)Cc3cc(Br)ccc3C2=O)cc1.
What is the InChIKey of (2R)-6-bromo-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide?
The InChIKey is KCDQZQFMZJDAML-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19BrN2O2/c1-20(2,3)14-4-7-16(8-5-14)24-19(26)21(12-23)11-13-10-15(22)6-9-17(13)18(21)25/h4-10H,11H2,1-3H3,(H,24,26)/t21-/m1/s1.
What are the key properties of (2R)-6-bromo-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide?
(2R)-6-bromo-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide has a molecular weight of 411.30 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-bromo-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide is sourced from PubChem (CID 177491876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).