(3E)-5-chloro-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;5-chloro-6-methyl-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;(3E)-5-chloro-6-methyl-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one;5-chloro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;methane;(3E)-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;6-methyl-5-nitro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol

C111H86Cl4N12O14 — CID 172917523

IUPAC(3E)-5-chloro-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;5-chloro-6-methyl-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;(3E)-5-chloro-6-methyl-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one;5-chloro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;methane;(3E)-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;6-methyl-5-nitro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol
SMILESC.CCO/N=C1C(=C2/C(=O)Nc3cc(C)c(Cl)cc32)/Cc2ccccc2/1.CO/N=C1C(=C2/C(=O)Nc3cc(C)ccc32)/Cc2ccccc2/1.Cc1cc2[nH]c(O)c(C3=C(N=O)c4ccccc4C3)c2cc1Cl.Cc1cc2[nH]c(O)c(C3=C(N=O)c4ccccc4C3)c2cc1[N+](=O)[O-].Cc1cc2c(cc1Cl)/C(=C1/Cc3ccccc3C1=O)C(=O)N2.O=NC1=C(c2c(O)[nH]c3ccc(Cl)cc23)Cc2ccccc21
InChIInChI=1S/C20H17ClN2O2.C19H16N2O2.C18H13ClN2O2.C18H12ClNO2.C18H13N3O4.C17H11ClN2O2.CH4/c1-3-25-23-19-13-7-5-4-6-12(13)9-15(19)18-14-10-16(21)11(2)8-17(14)22-20(18)24;1-11-7-8-14-16(9-11)20-19(22)17(14)15-10-12-5-3-4-6-13(12)18(15)21-23-2;1-9-6-15-12(8-14(9)19)16(18(22)20-15)13-7-10-4-2-3-5-11(10)17(13)21-23;1-9-6-15-12(8-14(9)19)16(18(22)20-15)13-7-10-4-2-3-5-11(10)17(13)21;1-9-6-14-12(8-15(9)21(24)25)16(18(22)19-14)13-7-10-4-2-3-5-11(10)17(13)20-23;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;/h4-8,10H,3,9H2,1-2H3,(H,22,24);3-9H,10H2,1-2H3,(H,20,22);2-6,8,20,22H,7H2,1H3;2-6,8H,7H2,1H3,(H,20,22);2-6,8,19,22H,7H2,1H3;1-6,8,19,21H,7H2;1H4/b18-15+,23-19+;17-15+,21-18+;;16-13+;;;
InChIKeyYQIFNOAIUSYMMJ-GUQFOKIBSA-N
MW1953.79 g/mol
LogP26.11
Rot. Bonds10

About (3E)-5-chloro-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;5-chloro-6-methyl-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;(3E)-5-chloro-6-methyl-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one;5-chloro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;methane;(3E)-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;6-methyl-5-nitro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol

(3E)-5-chloro-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;5-chloro-6-methyl-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;(3E)-5-chloro-6-methyl-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one;5-chloro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;methane;(3E)-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;6-methyl-5-nitro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol (PubChem CID 172917523) has the molecular formula C111H86Cl4N12O14 and a molecular weight of 1953.79 g/mol. Its IUPAC name is (3E)-5-chloro-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;5-chloro-6-methyl-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;(3E)-5-chloro-6-methyl-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one;5-chloro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;methane;(3E)-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;6-methyl-5-nitro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol.

Molecular Properties

Compound Name(3E)-5-chloro-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;5-chloro-6-methyl-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;(3E)-5-chloro-6-methyl-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one;5-chloro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;methane;(3E)-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;6-methyl-5-nitro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol
PubChem CID172917523
Molecular FormulaC111H86Cl4N12O14
Molecular Weight1953.79 g/mol
Exact Mass1950.51
IUPAC Name(3E)-5-chloro-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;5-chloro-6-methyl-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;(3E)-5-chloro-6-methyl-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one;5-chloro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;methane;(3E)-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;6-methyl-5-nitro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol
SMILESC.CCO/N=C1C(=C2/C(=O)Nc3cc(C)c(Cl)cc32)/Cc2ccccc2/1.CO/N=C1C(=C2/C(=O)Nc3cc(C)ccc32)/Cc2ccccc2/1.Cc1cc2[nH]c(O)c(C3=C(N=O)c4ccccc4C3)c2cc1Cl.Cc1cc2[nH]c(O)c(C3=C(N=O)c4ccccc4C3)c2cc1[N+](=O)[O-].Cc1cc2c(cc1Cl)/C(=C1/Cc3ccccc3C1=O)C(=O)N2.O=NC1=C(c2c(O)[nH]c3ccc(Cl)cc23)Cc2ccccc21
InChIInChI=1S/C20H17ClN2O2.C19H16N2O2.C18H13ClN2O2.C18H12ClNO2.C18H13N3O4.C17H11ClN2O2.CH4/c1-3-25-23-19-13-7-5-4-6-12(13)9-15(19)18-14-10-16(21)11(2)8-17(14)22-20(18)24;1-11-7-8-14-16(9-11)20-19(22)17(14)15-10-12-5-3-4-6-13(12)18(15)21-23-2;1-9-6-15-12(8-14(9)19)16(18(22)20-15)13-7-10-4-2-3-5-11(10)17(13)21-23;1-9-6-15-12(8-14(9)19)16(18(22)20-15)13-7-10-4-2-3-5-11(10)17(13)21;1-9-6-14-12(8-15(9)21(24)25)16(18(22)19-14)13-7-10-4-2-3-5-11(10)17(13)20-23;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;/h4-8,10H,3,9H2,1-2H3,(H,22,24);3-9H,10H2,1-2H3,(H,20,22);2-6,8,20,22H,7H2,1H3;2-6,8H,7H2,1H3,(H,20,22);2-6,8,19,22H,7H2,1H3;1-6,8,19,21H,7H2;1H4/b18-15+,23-19+;17-15+,21-18+;;16-13+;;;
InChIKeyYQIFNOAIUSYMMJ-GUQFOKIBSA-N
XLogP26.11
TPSA387.04 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001953.79
LogP ≤ 526.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (3E)-5-chloro-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;5-chloro-6-methyl-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;(3E)-5-chloro-6-methyl-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one;5-chloro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;methane;(3E)-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;6-methyl-5-nitro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;5-chloro-6-methyl-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;(3E)-5-chloro-6-methyl-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one;5-chloro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;methane;(3E)-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;6-methyl-5-nitro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol?
The IUPAC name of (3E)-5-chloro-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;5-chloro-6-methyl-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;(3E)-5-chloro-6-methyl-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one;5-chloro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;methane;(3E)-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;6-methyl-5-nitro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol (CID 172917523) is (3E)-5-chloro-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;5-chloro-6-methyl-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;(3E)-5-chloro-6-methyl-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one;5-chloro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;methane;(3E)-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;6-methyl-5-nitro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol.
What is the SMILES notation for (3E)-5-chloro-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;5-chloro-6-methyl-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;(3E)-5-chloro-6-methyl-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one;5-chloro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;methane;(3E)-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;6-methyl-5-nitro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol?
The canonical SMILES for (3E)-5-chloro-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;5-chloro-6-methyl-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;(3E)-5-chloro-6-methyl-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one;5-chloro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;methane;(3E)-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;6-methyl-5-nitro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol is C.CCO/N=C1C(=C2/C(=O)Nc3cc(C)c(Cl)cc32)/Cc2ccccc2/1.CO/N=C1C(=C2/C(=O)Nc3cc(C)ccc32)/Cc2ccccc2/1.Cc1cc2[nH]c(O)c(C3=C(N=O)c4ccccc4C3)c2cc1Cl.Cc1cc2[nH]c(O)c(C3=C(N=O)c4ccccc4C3)c2cc1[N+](=O)[O-].Cc1cc2c(cc1Cl)/C(=C1/Cc3ccccc3C1=O)C(=O)N2.O=NC1=C(c2c(O)[nH]c3ccc(Cl)cc23)Cc2ccccc21.
What is the InChIKey of (3E)-5-chloro-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;5-chloro-6-methyl-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;(3E)-5-chloro-6-methyl-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one;5-chloro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;methane;(3E)-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;6-methyl-5-nitro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol?
The InChIKey is YQIFNOAIUSYMMJ-GUQFOKIBSA-N. The full InChI is InChI=1S/C20H17ClN2O2.C19H16N2O2.C18H13ClN2O2.C18H12ClNO2.C18H13N3O4.C17H11ClN2O2.CH4/c1-3-25-23-19-13-7-5-4-6-12(13)9-15(19)18-14-10-16(21)11(2)8-17(14)22-20(18)24;1-11-7-8-14-16(9-11)20-19(22)17(14)15-10-12-5-3-4-6-13(12)18(15)21-23-2;1-9-6-15-12(8-14(9)19)16(18(22)20-15)13-7-10-4-2-3-5-11(10)17(13)21-23;1-9-6-15-12(8-14(9)19)16(18(22)20-15)13-7-10-4-2-3-5-11(10)17(13)21;1-9-6-14-12(8-15(9)21(24)25)16(18(22)19-14)13-7-10-4-2-3-5-11(10)17(13)20-23;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;/h4-8,10H,3,9H2,1-2H3,(H,22,24);3-9H,10H2,1-2H3,(H,20,22);2-6,8,20,22H,7H2,1H3;2-6,8H,7H2,1H3,(H,20,22);2-6,8,19,22H,7H2,1H3;1-6,8,19,21H,7H2;1H4/b18-15+,23-19+;17-15+,21-18+;;16-13+;;;.
What are the key properties of (3E)-5-chloro-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;5-chloro-6-methyl-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;(3E)-5-chloro-6-methyl-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one;5-chloro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;methane;(3E)-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;6-methyl-5-nitro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol?
(3E)-5-chloro-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;5-chloro-6-methyl-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;(3E)-5-chloro-6-methyl-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one;5-chloro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;methane;(3E)-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;6-methyl-5-nitro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol has a molecular weight of 1953.79 g/mol, XLogP of 26.11, 10 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;5-chloro-6-methyl-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;(3E)-5-chloro-6-methyl-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one;5-chloro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;methane;(3E)-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;6-methyl-5-nitro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol is sourced from PubChem (CID 172917523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).