2-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide

C26H21N3O4 — CID 46884285

IUPAC2-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccccc1-c1ccnc2c1c(/C=C1\Oc3cccc(O)c3C1=O)cn2C
InChIInChI=1S/C26H21N3O4/c1-28(2)26(32)18-8-5-4-7-16(18)17-11-12-27-25-22(17)15(14-29(25)3)13-21-24(31)23-19(30)9-6-10-20(23)33-21/h4-14,30H,1-3H3/b21-13-
InChIKeyYSAPSCRBNQMVMG-BKUYFWCQSA-N
MW439.47 g/mol
LogP4.26
Rot. Bonds3

About 2-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide

2-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide (PubChem CID 46884285) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide
PubChem CID46884285
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name2-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccccc1-c1ccnc2c1c(/C=C1\Oc3cccc(O)c3C1=O)cn2C
InChIInChI=1S/C26H21N3O4/c1-28(2)26(32)18-8-5-4-7-16(18)17-11-12-27-25-22(17)15(14-29(25)3)13-21-24(31)23-19(30)9-6-10-20(23)33-21/h4-14,30H,1-3H3/b21-13-
InChIKeyYSAPSCRBNQMVMG-BKUYFWCQSA-N
XLogP4.26
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

2-[[4-[3-[(dimethylamino)methyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one
CID 69023249
1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea
CID 69024399
1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea
CID 68987002
(2Z)-4-hydroxy-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
CID 46884404
(2Z)-4,6-dihydroxy-2-[[1-methyl-4-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
CID 69025859
(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
CID 69023710
[(2Z)-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate
CID 46185740
1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 68986938
4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 67028526
2,2,2-trifluoro-N-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]acetamide
CID 91449078
[4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid
CID 67028210
N-(2-methoxyethyl)-N-methyl-4-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzamide
CID 69026802

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide (CID 46884285) is 2-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccccc1-c1ccnc2c1c(/C=C1\Oc3cccc(O)c3C1=O)cn2C.
What is the InChIKey of 2-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide?
The InChIKey is YSAPSCRBNQMVMG-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-28(2)26(32)18-8-5-4-7-16(18)17-11-12-27-25-22(17)15(14-29(25)3)13-21-24(31)23-19(30)9-6-10-20(23)33-21/h4-14,30H,1-3H3/b21-13-.
What are the key properties of 2-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide?
2-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 439.47 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 46884285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).