(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

C17H12BrClN6O2 — CID 130387576

IUPAC(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
SMILESCCN1C(=O)/C(=N\N=C2/C(=O)N(C)c3ncc(Br)cc32)c2cc(Cl)cnc21
InChIInChI=1S/C17H12BrClN6O2/c1-3-25-15-11(5-9(19)7-21-15)13(17(25)27)23-22-12-10-4-8(18)6-20-14(10)24(2)16(12)26/h4-7H,3H2,1-2H3/b22-12-,23-13-
InChIKeyXWYLNVQXILILAH-YFBGDSSHSA-N
MW447.68 g/mol
LogP2.43
Rot. Bonds2

About (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

(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 (PubChem CID 130387576) has the molecular formula C17H12BrClN6O2 and a molecular weight of 447.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130387576
Molecular FormulaC17H12BrClN6O2
Molecular Weight447.68 g/mol
Exact Mass445.99
IUPAC Name(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
SMILESCCN1C(=O)/C(=N\N=C2/C(=O)N(C)c3ncc(Br)cc32)c2cc(Cl)cnc21
InChIInChI=1S/C17H12BrClN6O2/c1-3-25-15-11(5-9(19)7-21-15)13(17(25)27)23-22-12-10-4-8(18)6-20-14(10)24(2)16(12)26/h4-7H,3H2,1-2H3/b22-12-,23-13-
InChIKeyXWYLNVQXILILAH-YFBGDSSHSA-N
XLogP2.43
TPSA91.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.68
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C(=O)/C(=N\N=C2/C(=O)N(C)c3ncc(Br)cc32)c2cc(Cl)cnc21.
What is the InChIKey of (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?
The InChIKey is XWYLNVQXILILAH-YFBGDSSHSA-N. The full InChI is InChI=1S/C17H12BrClN6O2/c1-3-25-15-11(5-9(19)7-21-15)13(17(25)27)23-22-12-10-4-8(18)6-20-14(10)24(2)16(12)26/h4-7H,3H2,1-2H3/b22-12-,23-13-.
What are the key properties of (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?
(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 has a molecular weight of 447.68 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130387576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).