(3E)-5-bromo-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-5-bromo-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;5-bromo-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol

C54H39Br3N6O6 — CID 172985135

IUPAC(3E)-5-bromo-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-5-bromo-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;5-bromo-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol
SMILESCCO/N=C1C(=C2/C(=O)Nc3ccc(Br)cc32)/Cc2ccccc2/1.CO/N=C1C(=C2/C(=O)Nc3ccc(Br)cc32)/Cc2ccccc2/1.O=NC1=C(c2c(O)[nH]c3ccc(Br)cc23)Cc2ccccc21
InChIInChI=1S/C19H15BrN2O2.C18H13BrN2O2.C17H11BrN2O2/c1-2-24-22-18-13-6-4-3-5-11(13)9-15(18)17-14-10-12(20)7-8-16(14)21-19(17)23;1-23-21-17-12-5-3-2-4-10(12)8-14(17)16-13-9-11(19)6-7-15(13)20-18(16)22;18-10-5-6-14-12(8-10)15(17(21)19-14)13-7-9-3-1-2-4-11(9)16(13)20-22/h3-8,10H,2,9H2,1H3,(H,21,23);2-7,9H,8H2,1H3,(H,20,22);1-6,8,19,21H,7H2/b17-15+,22-18+;16-14+,21-17+;
InChIKeyXEVAILCYQCXZJY-QHZWOKEHSA-N
MW1107.65 g/mol
LogP12.74
Rot. Bonds5

About (3E)-5-bromo-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-5-bromo-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;5-bromo-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol

(3E)-5-bromo-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-5-bromo-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;5-bromo-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol (PubChem CID 172985135) has the molecular formula C54H39Br3N6O6 and a molecular weight of 1107.65 g/mol. Its IUPAC name is (3E)-5-bromo-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-5-bromo-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;5-bromo-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol.

Molecular Properties

Compound Name(3E)-5-bromo-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-5-bromo-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;5-bromo-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol
PubChem CID172985135
Molecular FormulaC54H39Br3N6O6
Molecular Weight1107.65 g/mol
Exact Mass1104.05
IUPAC Name(3E)-5-bromo-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-5-bromo-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;5-bromo-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol
SMILESCCO/N=C1C(=C2/C(=O)Nc3ccc(Br)cc32)/Cc2ccccc2/1.CO/N=C1C(=C2/C(=O)Nc3ccc(Br)cc32)/Cc2ccccc2/1.O=NC1=C(c2c(O)[nH]c3ccc(Br)cc23)Cc2ccccc21
InChIInChI=1S/C19H15BrN2O2.C18H13BrN2O2.C17H11BrN2O2/c1-2-24-22-18-13-6-4-3-5-11(13)9-15(18)17-14-10-12(20)7-8-16(14)21-19(17)23;1-23-21-17-12-5-3-2-4-10(12)8-14(17)16-13-9-11(19)6-7-15(13)20-18(16)22;18-10-5-6-14-12(8-10)15(17(21)19-14)13-7-9-3-1-2-4-11(9)16(13)20-22/h3-8,10H,2,9H2,1H3,(H,21,23);2-7,9H,8H2,1H3,(H,20,22);1-6,8,19,21H,7H2/b17-15+,22-18+;16-14+,21-17+;
InChIKeyXEVAILCYQCXZJY-QHZWOKEHSA-N
XLogP12.74
TPSA166.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.65
LogP ≤ 512.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-bromo-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-5-bromo-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;5-bromo-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol?
The IUPAC name of (3E)-5-bromo-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-5-bromo-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;5-bromo-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol (CID 172985135) is (3E)-5-bromo-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-5-bromo-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;5-bromo-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol.
What is the SMILES notation for (3E)-5-bromo-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-5-bromo-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;5-bromo-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol?
The canonical SMILES for (3E)-5-bromo-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-5-bromo-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;5-bromo-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol is CCO/N=C1C(=C2/C(=O)Nc3ccc(Br)cc32)/Cc2ccccc2/1.CO/N=C1C(=C2/C(=O)Nc3ccc(Br)cc32)/Cc2ccccc2/1.O=NC1=C(c2c(O)[nH]c3ccc(Br)cc23)Cc2ccccc21.
What is the InChIKey of (3E)-5-bromo-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-5-bromo-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;5-bromo-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol?
The InChIKey is XEVAILCYQCXZJY-QHZWOKEHSA-N. The full InChI is InChI=1S/C19H15BrN2O2.C18H13BrN2O2.C17H11BrN2O2/c1-2-24-22-18-13-6-4-3-5-11(13)9-15(18)17-14-10-12(20)7-8-16(14)21-19(17)23;1-23-21-17-12-5-3-2-4-10(12)8-14(17)16-13-9-11(19)6-7-15(13)20-18(16)22;18-10-5-6-14-12(8-10)15(17(21)19-14)13-7-9-3-1-2-4-11(9)16(13)20-22/h3-8,10H,2,9H2,1H3,(H,21,23);2-7,9H,8H2,1H3,(H,20,22);1-6,8,19,21H,7H2/b17-15+,22-18+;16-14+,21-17+;.
What are the key properties of (3E)-5-bromo-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-5-bromo-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;5-bromo-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol?
(3E)-5-bromo-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-5-bromo-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;5-bromo-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol has a molecular weight of 1107.65 g/mol, XLogP of 12.74, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-bromo-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-5-bromo-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;5-bromo-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol is sourced from PubChem (CID 172985135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).