3-[(3,5-dibromo-4-methylphenyl)methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-carboxamide;3-[(3,5-dibromo-4-methylphenyl)methylidene]-6-isocyano-1H-indol-2-one;2-[3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indol-5-yl]benzonitrile

C59H40Br6N6O5 — CID 91482514

IUPAC3-[(3,5-dibromo-4-methylphenyl)methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-carboxamide;3-[(3,5-dibromo-4-methylphenyl)methylidene]-6-isocyano-1H-indol-2-one;2-[3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indol-5-yl]benzonitrile
SMILESCc1c(Br)cc(C=C2C(=O)Nc3ccc(-c4ccccc4C#N)cc32)cc1Br.Cc1c(Br)cc(C=C2C(=O)Nc3ccc(C(=O)NCCO)cc32)cc1Br.[C-]#[N+]c1ccc2c(c1)NC(=O)C2=Cc1cc(Br)c(C)c(Br)c1
InChIInChI=1S/C23H14Br2N2O.C19H16Br2N2O3.C17H10Br2N2O/c1-13-20(24)9-14(10-21(13)25)8-19-18-11-15(6-7-22(18)27-23(19)28)17-5-3-2-4-16(17)12-26;1-10-15(20)7-11(8-16(10)21)6-14-13-9-12(18(25)22-4-5-24)2-3-17(13)23-19(14)26;1-9-14(18)6-10(7-15(9)19)5-13-12-4-3-11(20-2)8-16(12)21-17(13)22/h2-11H,1H3,(H,27,28);2-3,6-9,24H,4-5H2,1H3,(H,22,25)(H,23,26);3-8H,1H3,(H,21,22)
InChIKeyZQWMTVPWMUYYBJ-UHFFFAOYSA-N
MW1392.43 g/mol
LogP15.85
Rot. Bonds7

About 3-[(3,5-dibromo-4-methylphenyl)methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-carboxamide;3-[(3,5-dibromo-4-methylphenyl)methylidene]-6-isocyano-1H-indol-2-one;2-[3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indol-5-yl]benzonitrile

3-[(3,5-dibromo-4-methylphenyl)methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-carboxamide;3-[(3,5-dibromo-4-methylphenyl)methylidene]-6-isocyano-1H-indol-2-one;2-[3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indol-5-yl]benzonitrile (PubChem CID 91482514) has the molecular formula C59H40Br6N6O5 and a molecular weight of 1392.43 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-methylphenyl)methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-carboxamide;3-[(3,5-dibromo-4-methylphenyl)methylidene]-6-isocyano-1H-indol-2-one;2-[3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-methylphenyl)methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-carboxamide;3-[(3,5-dibromo-4-methylphenyl)methylidene]-6-isocyano-1H-indol-2-one;2-[3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indol-5-yl]benzonitrile
PubChem CID91482514
Molecular FormulaC59H40Br6N6O5
Molecular Weight1392.43 g/mol
Exact Mass1385.82
IUPAC Name3-[(3,5-dibromo-4-methylphenyl)methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-carboxamide;3-[(3,5-dibromo-4-methylphenyl)methylidene]-6-isocyano-1H-indol-2-one;2-[3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indol-5-yl]benzonitrile
SMILESCc1c(Br)cc(C=C2C(=O)Nc3ccc(-c4ccccc4C#N)cc32)cc1Br.Cc1c(Br)cc(C=C2C(=O)Nc3ccc(C(=O)NCCO)cc32)cc1Br.[C-]#[N+]c1ccc2c(c1)NC(=O)C2=Cc1cc(Br)c(C)c(Br)c1
InChIInChI=1S/C23H14Br2N2O.C19H16Br2N2O3.C17H10Br2N2O/c1-13-20(24)9-14(10-21(13)25)8-19-18-11-15(6-7-22(18)27-23(19)28)17-5-3-2-4-16(17)12-26;1-10-15(20)7-11(8-16(10)21)6-14-13-9-12(18(25)22-4-5-24)2-3-17(13)23-19(14)26;1-9-14(18)6-10(7-15(9)19)5-13-12-4-3-11(20-2)8-16(12)21-17(13)22/h2-11H,1H3,(H,27,28);2-3,6-9,24H,4-5H2,1H3,(H,22,25)(H,23,26);3-8H,1H3,(H,21,22)
InChIKeyZQWMTVPWMUYYBJ-UHFFFAOYSA-N
XLogP15.85
TPSA164.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001392.43
LogP ≤ 515.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-4-methylphenyl)methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-carboxamide;3-[(3,5-dibromo-4-methylphenyl)methylidene]-6-isocyano-1H-indol-2-one;2-[3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indol-5-yl]benzonitrile?
The IUPAC name of 3-[(3,5-dibromo-4-methylphenyl)methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-carboxamide;3-[(3,5-dibromo-4-methylphenyl)methylidene]-6-isocyano-1H-indol-2-one;2-[3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indol-5-yl]benzonitrile (CID 91482514) is 3-[(3,5-dibromo-4-methylphenyl)methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-carboxamide;3-[(3,5-dibromo-4-methylphenyl)methylidene]-6-isocyano-1H-indol-2-one;2-[3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indol-5-yl]benzonitrile.
What is the SMILES notation for 3-[(3,5-dibromo-4-methylphenyl)methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-carboxamide;3-[(3,5-dibromo-4-methylphenyl)methylidene]-6-isocyano-1H-indol-2-one;2-[3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indol-5-yl]benzonitrile?
The canonical SMILES for 3-[(3,5-dibromo-4-methylphenyl)methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-carboxamide;3-[(3,5-dibromo-4-methylphenyl)methylidene]-6-isocyano-1H-indol-2-one;2-[3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indol-5-yl]benzonitrile is Cc1c(Br)cc(C=C2C(=O)Nc3ccc(-c4ccccc4C#N)cc32)cc1Br.Cc1c(Br)cc(C=C2C(=O)Nc3ccc(C(=O)NCCO)cc32)cc1Br.[C-]#[N+]c1ccc2c(c1)NC(=O)C2=Cc1cc(Br)c(C)c(Br)c1.
What is the InChIKey of 3-[(3,5-dibromo-4-methylphenyl)methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-carboxamide;3-[(3,5-dibromo-4-methylphenyl)methylidene]-6-isocyano-1H-indol-2-one;2-[3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indol-5-yl]benzonitrile?
The InChIKey is ZQWMTVPWMUYYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Br2N2O.C19H16Br2N2O3.C17H10Br2N2O/c1-13-20(24)9-14(10-21(13)25)8-19-18-11-15(6-7-22(18)27-23(19)28)17-5-3-2-4-16(17)12-26;1-10-15(20)7-11(8-16(10)21)6-14-13-9-12(18(25)22-4-5-24)2-3-17(13)23-19(14)26;1-9-14(18)6-10(7-15(9)19)5-13-12-4-3-11(20-2)8-16(12)21-17(13)22/h2-11H,1H3,(H,27,28);2-3,6-9,24H,4-5H2,1H3,(H,22,25)(H,23,26);3-8H,1H3,(H,21,22).
What are the key properties of 3-[(3,5-dibromo-4-methylphenyl)methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-carboxamide;3-[(3,5-dibromo-4-methylphenyl)methylidene]-6-isocyano-1H-indol-2-one;2-[3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indol-5-yl]benzonitrile?
3-[(3,5-dibromo-4-methylphenyl)methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-carboxamide;3-[(3,5-dibromo-4-methylphenyl)methylidene]-6-isocyano-1H-indol-2-one;2-[3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indol-5-yl]benzonitrile has a molecular weight of 1392.43 g/mol, XLogP of 15.85, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-4-methylphenyl)methylidene]-N-(2-hydroxyethyl)-2-oxo-1H-indole-5-carboxamide;3-[(3,5-dibromo-4-methylphenyl)methylidene]-6-isocyano-1H-indol-2-one;2-[3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indol-5-yl]benzonitrile is sourced from PubChem (CID 91482514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).