(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one

C22H22N4O3 — CID 54576042

IUPAC(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
SMILESCOc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3ncccc13)C2=O
InChIInChI=1S/C22H22N4O3/c1-28-18-5-4-16-20(27)19(11-14-12-25-22-15(14)3-2-6-24-22)29-21(16)17(18)13-26-9-7-23-8-10-26/h2-6,11-12,23H,7-10,13H2,1H3,(H,24,25)/b19-11-
InChIKeyGZGLZFSLPIMAQV-ODLFYWEKSA-N
MW390.44 g/mol
LogP2.59
Rot. Bonds4

About (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one

(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one (PubChem CID 54576042) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
PubChem CID54576042
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
SMILESCOc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3ncccc13)C2=O
InChIInChI=1S/C22H22N4O3/c1-28-18-5-4-16-20(27)19(11-14-12-25-22-15(14)3-2-6-24-22)29-21(16)17(18)13-26-9-7-23-8-10-26/h2-6,11-12,23H,7-10,13H2,1H3,(H,24,25)/b19-11-
InChIKeyGZGLZFSLPIMAQV-ODLFYWEKSA-N
XLogP2.59
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-Methyl-1h-Imidazol-2-Yl)-(3-Methyl-4-(3-((Pyridin-3-Ylmethyl)-Amino)-Propoxy)-Benzofuran-2-Yl)-Methanone
CID 446386
(2z)-4,6-Dihydroxy-2-{[1-Methyl-4-(4-Methylpiperazin-1-Yl)-1h-Pyrrolo[2,3-B]pyridin-3-Yl]methylidene}-1-Benzofuran-3(2h)-One
CID 44540644
(2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 54576041
4,6-dihydroxy-2-((1-methyl-4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)benzofuran-3(2H)-one
CID 44540543
4-hydroxy-2-((1-methyl-4-(4-(4-methylpiperazine-1-carbonyl)phenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)benzofuran-3(2H)-one
CID 46884242
(2Z)-2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 86681995
(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 60155700
(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 60155702
(2Z)-6-methoxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 137634969
(2Z)-2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 137636187
(2Z)-2-[(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 137645147
4-hydroxy-2-((1-methyl-4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)benzofuran-3(2H)-one
CID 46883991

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one (CID 54576042) is (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one is COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3ncccc13)C2=O.
What is the InChIKey of (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is GZGLZFSLPIMAQV-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-28-18-5-4-16-20(27)19(11-14-12-25-22-15(14)3-2-6-24-22)29-21(16)17(18)13-26-9-7-23-8-10-26/h2-6,11-12,23H,7-10,13H2,1H3,(H,24,25)/b19-11-.
What are the key properties of (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one?
(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 390.44 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 54576042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).