(3Z)-3-[(Z)-(1-benzyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-1-ethylpyrrolo[2,3-b]pyridin-2-one;1-benzylpyrrolo[2,3-b]pyridine-2,3-dione;diazene;3-diazenyl-1-methylpyrrolo[2,3-b]pyridin-2-ol;methane;1-methylpyrrolo[2,3-b]pyridine-2,3-dione;molecular hydrogen;hydrate

C54H52N16O8 — CID 172935891

IUPAC(3Z)-3-[(Z)-(1-benzyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-1-ethylpyrrolo[2,3-b]pyridin-2-one;1-benzylpyrrolo[2,3-b]pyridine-2,3-dione;diazene;3-diazenyl-1-methylpyrrolo[2,3-b]pyridin-2-ol;methane;1-methylpyrrolo[2,3-b]pyridine-2,3-dione;molecular hydrogen;hydrate
SMILESC.CCN1C(=O)/C(=N\N=C2/C(=O)N(Cc3ccccc3)c3ncccc32)c2cccnc21.CN1C(=O)C(=O)c2cccnc21.O.O=C1C(=O)N(Cc2ccccc2)c2ncccc21.[H]/N=N/[H].[H]/N=N/c1c(O)n(C)c2ncccc12.[H][H]
InChIInChI=1S/C23H18N6O2.C14H10N2O2.C8H8N4O.C8H6N2O2.CH4.H2N2.H2O.H2/c1-2-28-20-16(10-6-12-24-20)18(22(28)30)26-27-19-17-11-7-13-25-21(17)29(23(19)31)14-15-8-4-3-5-9-15;17-12-11-7-4-8-15-13(11)16(14(12)18)9-10-5-2-1-3-6-10;1-12-7-5(3-2-4-10-7)6(11-9)8(12)13;1-10-7-5(3-2-4-9-7)6(11)8(10)12;;1-2;;/h3-13H,2,14H2,1H3;1-8H,9H2;2-4,9,13H,1H3;2-4H,1H3;1H4;1-2H;1H2;1H/b26-18-,27-19-;;11-9+;;;2-1+;;
InChIKeyDULNWUIMDFCKJF-PFVAGAMISA-N
MW1053.11 g/mol
LogP7.23
Rot. Bonds7

About (3Z)-3-[(Z)-(1-benzyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-1-ethylpyrrolo[2,3-b]pyridin-2-one;1-benzylpyrrolo[2,3-b]pyridine-2,3-dione;diazene;3-diazenyl-1-methylpyrrolo[2,3-b]pyridin-2-ol;methane;1-methylpyrrolo[2,3-b]pyridine-2,3-dione;molecular hydrogen;hydrate

(3Z)-3-[(Z)-(1-benzyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-1-ethylpyrrolo[2,3-b]pyridin-2-one;1-benzylpyrrolo[2,3-b]pyridine-2,3-dione;diazene;3-diazenyl-1-methylpyrrolo[2,3-b]pyridin-2-ol;methane;1-methylpyrrolo[2,3-b]pyridine-2,3-dione;molecular hydrogen;hydrate (PubChem CID 172935891) has the molecular formula C54H52N16O8 and a molecular weight of 1053.11 g/mol. Its IUPAC name is (3Z)-3-[(Z)-(1-benzyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-1-ethylpyrrolo[2,3-b]pyridin-2-one;1-benzylpyrrolo[2,3-b]pyridine-2,3-dione;diazene;3-diazenyl-1-methylpyrrolo[2,3-b]pyridin-2-ol;methane;1-methylpyrrolo[2,3-b]pyridine-2,3-dione;molecular hydrogen;hydrate.

Molecular Properties

Compound Name(3Z)-3-[(Z)-(1-benzyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-1-ethylpyrrolo[2,3-b]pyridin-2-one;1-benzylpyrrolo[2,3-b]pyridine-2,3-dione;diazene;3-diazenyl-1-methylpyrrolo[2,3-b]pyridin-2-ol;methane;1-methylpyrrolo[2,3-b]pyridine-2,3-dione;molecular hydrogen;hydrate
PubChem CID172935891
Molecular FormulaC54H52N16O8
Molecular Weight1053.11 g/mol
Exact Mass1052.42
IUPAC Name(3Z)-3-[(Z)-(1-benzyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-1-ethylpyrrolo[2,3-b]pyridin-2-one;1-benzylpyrrolo[2,3-b]pyridine-2,3-dione;diazene;3-diazenyl-1-methylpyrrolo[2,3-b]pyridin-2-ol;methane;1-methylpyrrolo[2,3-b]pyridine-2,3-dione;molecular hydrogen;hydrate
SMILESC.CCN1C(=O)/C(=N\N=C2/C(=O)N(Cc3ccccc3)c3ncccc32)c2cccnc21.CN1C(=O)C(=O)c2cccnc21.O.O=C1C(=O)N(Cc2ccccc2)c2ncccc21.[H]/N=N/[H].[H]/N=N/c1c(O)n(C)c2ncccc12.[H][H]
InChIInChI=1S/C23H18N6O2.C14H10N2O2.C8H8N4O.C8H6N2O2.CH4.H2N2.H2O.H2/c1-2-28-20-16(10-6-12-24-20)18(22(28)30)26-27-19-17-11-7-13-25-21(17)29(23(19)31)14-15-8-4-3-5-9-15;17-12-11-7-4-8-15-13(11)16(14(12)18)9-10-5-2-1-3-6-10;1-12-7-5(3-2-4-10-7)6(11-9)8(12)13;1-10-7-5(3-2-4-9-7)6(11)8(10)12;;1-2;;/h3-13H,2,14H2,1H3;1-8H,9H2;2-4,9,13H,1H3;2-4H,1H3;1H4;1-2H;1H2;1H/b26-18-,27-19-;;11-9+;;;2-1+;;
InChIKeyDULNWUIMDFCKJF-PFVAGAMISA-N
XLogP7.23
TPSA345.12 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.11
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3Z)-3-[(Z)-(1-benzyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-1-ethylpyrrolo[2,3-b]pyridin-2-one;1-benzylpyrrolo[2,3-b]pyridine-2,3-dione;diazene;3-diazenyl-1-methylpyrrolo[2,3-b]pyridin-2-ol;methane;1-methylpyrrolo[2,3-b]pyridine-2,3-dione;molecular hydrogen;hydrate with MolForge

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Related Compounds

(3Z)-3-[(Z)-(1-benzyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-1-ethylpyrrolo[2,3-b]pyridin-2-one
CID 130387571
1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine-2,3-dione
CID 141384491
3-diazenyl-1-methoxypyrrolo[2,3-b]pyridin-2-ol;hydrazine;1-methoxypyrrolo[2,3-b]pyridine-2,3-dione;(3Z)-1-methyl-3-[(E)-[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(E)-[(E)-(1-methoxy-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]methyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylidenehydrazinylidene]pyrrolo[2,3-b]pyridin-2-one;hydrate
CID 172971829
2-ethyl-13-[2-(3-hydroxyphenyl)ethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
CID 15956323
(3Z)-1-benzyl-3-[(Z)-1-pyridin-2-ylethylidenehydrazinylidene]indol-2-one
CID 9408852
(5Z)-3-benzyl-2-(8-hydroxyquinolin-5-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one
CID 142860552
(3Z)-3-[(Z)-(5-bromo-1-methyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-5-chloro-1-ethylpyrrolo[2,3-b]pyridin-2-one
CID 130387576
2-benzyl-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 175115180
2-ethyl-9-methyl-5-(propylideneamino)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
CID 54252777
5-(5-acetyl-1H-pyrrol-3-yl)-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
CID 15956289
1-(4-decyltetradecyl)pyrrolo[2,3-b]pyridine-2,3-dione
CID 172715484
N-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]sulfonylacetamide
CID 3010727

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(Z)-(1-benzyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-1-ethylpyrrolo[2,3-b]pyridin-2-one;1-benzylpyrrolo[2,3-b]pyridine-2,3-dione;diazene;3-diazenyl-1-methylpyrrolo[2,3-b]pyridin-2-ol;methane;1-methylpyrrolo[2,3-b]pyridine-2,3-dione;molecular hydrogen;hydrate?
The IUPAC name of (3Z)-3-[(Z)-(1-benzyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-1-ethylpyrrolo[2,3-b]pyridin-2-one;1-benzylpyrrolo[2,3-b]pyridine-2,3-dione;diazene;3-diazenyl-1-methylpyrrolo[2,3-b]pyridin-2-ol;methane;1-methylpyrrolo[2,3-b]pyridine-2,3-dione;molecular hydrogen;hydrate (CID 172935891) is (3Z)-3-[(Z)-(1-benzyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-1-ethylpyrrolo[2,3-b]pyridin-2-one;1-benzylpyrrolo[2,3-b]pyridine-2,3-dione;diazene;3-diazenyl-1-methylpyrrolo[2,3-b]pyridin-2-ol;methane;1-methylpyrrolo[2,3-b]pyridine-2,3-dione;molecular hydrogen;hydrate.
What is the SMILES notation for (3Z)-3-[(Z)-(1-benzyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-1-ethylpyrrolo[2,3-b]pyridin-2-one;1-benzylpyrrolo[2,3-b]pyridine-2,3-dione;diazene;3-diazenyl-1-methylpyrrolo[2,3-b]pyridin-2-ol;methane;1-methylpyrrolo[2,3-b]pyridine-2,3-dione;molecular hydrogen;hydrate?
The canonical SMILES for (3Z)-3-[(Z)-(1-benzyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-1-ethylpyrrolo[2,3-b]pyridin-2-one;1-benzylpyrrolo[2,3-b]pyridine-2,3-dione;diazene;3-diazenyl-1-methylpyrrolo[2,3-b]pyridin-2-ol;methane;1-methylpyrrolo[2,3-b]pyridine-2,3-dione;molecular hydrogen;hydrate is C.CCN1C(=O)/C(=N\N=C2/C(=O)N(Cc3ccccc3)c3ncccc32)c2cccnc21.CN1C(=O)C(=O)c2cccnc21.O.O=C1C(=O)N(Cc2ccccc2)c2ncccc21.[H]/N=N/[H].[H]/N=N/c1c(O)n(C)c2ncccc12.[H][H].
What is the InChIKey of (3Z)-3-[(Z)-(1-benzyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-1-ethylpyrrolo[2,3-b]pyridin-2-one;1-benzylpyrrolo[2,3-b]pyridine-2,3-dione;diazene;3-diazenyl-1-methylpyrrolo[2,3-b]pyridin-2-ol;methane;1-methylpyrrolo[2,3-b]pyridine-2,3-dione;molecular hydrogen;hydrate?
The InChIKey is DULNWUIMDFCKJF-PFVAGAMISA-N. The full InChI is InChI=1S/C23H18N6O2.C14H10N2O2.C8H8N4O.C8H6N2O2.CH4.H2N2.H2O.H2/c1-2-28-20-16(10-6-12-24-20)18(22(28)30)26-27-19-17-11-7-13-25-21(17)29(23(19)31)14-15-8-4-3-5-9-15;17-12-11-7-4-8-15-13(11)16(14(12)18)9-10-5-2-1-3-6-10;1-12-7-5(3-2-4-10-7)6(11-9)8(12)13;1-10-7-5(3-2-4-9-7)6(11)8(10)12;;1-2;;/h3-13H,2,14H2,1H3;1-8H,9H2;2-4,9,13H,1H3;2-4H,1H3;1H4;1-2H;1H2;1H/b26-18-,27-19-;;11-9+;;;2-1+;;.
What are the key properties of (3Z)-3-[(Z)-(1-benzyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-1-ethylpyrrolo[2,3-b]pyridin-2-one;1-benzylpyrrolo[2,3-b]pyridine-2,3-dione;diazene;3-diazenyl-1-methylpyrrolo[2,3-b]pyridin-2-ol;methane;1-methylpyrrolo[2,3-b]pyridine-2,3-dione;molecular hydrogen;hydrate?
(3Z)-3-[(Z)-(1-benzyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-1-ethylpyrrolo[2,3-b]pyridin-2-one;1-benzylpyrrolo[2,3-b]pyridine-2,3-dione;diazene;3-diazenyl-1-methylpyrrolo[2,3-b]pyridin-2-ol;methane;1-methylpyrrolo[2,3-b]pyridine-2,3-dione;molecular hydrogen;hydrate has a molecular weight of 1053.11 g/mol, XLogP of 7.23, 7 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(Z)-(1-benzyl-2-oxopyrrolo[2,3-b]pyridin-3-ylidene)hydrazinylidene]-1-ethylpyrrolo[2,3-b]pyridin-2-one;1-benzylpyrrolo[2,3-b]pyridine-2,3-dione;diazene;3-diazenyl-1-methylpyrrolo[2,3-b]pyridin-2-ol;methane;1-methylpyrrolo[2,3-b]pyridine-2,3-dione;molecular hydrogen;hydrate is sourced from PubChem (CID 172935891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).