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

C26H21N3O4 — CID 46884157

IUPAC4-[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)c1ccc(-c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)cc1
InChIInChI=1S/C26H21N3O4/c1-28(2)26(32)16-9-7-15(8-10-16)18-11-12-27-25-22(18)17(14-29(25)3)13-21-24(31)23-19(30)5-4-6-20(23)33-21/h4-14,30H,1-3H3/b21-13-
InChIKeyKXMYPFPNGHXRLC-BKUYFWCQSA-N
MW439.47 g/mol
LogP4.26
Rot. Bonds3

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

4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide (PubChem CID 46884157) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-[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 Name4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide
PubChem CID46884157
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name4-[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)c1ccc(-c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)cc1
InChIInChI=1S/C26H21N3O4/c1-28(2)26(32)16-9-7-15(8-10-16)18-11-12-27-25-22(18)17(14-29(25)3)13-21-24(31)23-19(30)5-4-6-20(23)33-21/h4-14,30H,1-3H3/b21-13-
InChIKeyKXMYPFPNGHXRLC-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'}

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Related Compounds

(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
4-hydroxy-2-((1-methyl-4-(4-(morpholine-4-carbonyl)piperidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)benzofuran-3(2H)-one
CID 44539683
1-(3-((4-hydroxy-3-oxobenzofuran-2(3H)-ylidene)methyl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 44539684
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)piperidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)benzofuran-3(2H)-one
CID 46830277
(Z)-4-hydroxy-2-((1-methyl-4-(4-(morpholine-4-carbonyl)phenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)benzofuran-3(2H)-one
CID 46884158
(2Z)-4-hydroxy-2-({1-methyl-4-[4-(8-oxa-3-azabicyclo[3.2.1]oct-3-ylcarbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methylidene)-1-benzofuran-3(2H)-one
CID 46884203
2-((4-(4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)-4-hydroxybenzofuran-3(2H)-one
CID 46884204
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
4-hydroxy-2-((4-(4-(4-(2-hydroxyethyl)piperazine-1-carbonyl)phenyl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)benzofuran-3(2H)-one
CID 46884243
4-hydroxy-2-((4-(4-(4-(2-hydroxyethyl)piperazine-1-carbonyl)piperidin-1-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)benzofuran-3(2H)-one
CID 46884282
1-(3-((4-hydroxy-3-oxobenzofuran-2(3H)-ylidene)methyl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide
CID 46884353

Frequently Asked Questions

What is the IUPAC name of 4-[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 4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide (CID 46884157) is 4-[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 4-[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 4-[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)c1ccc(-c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)cc1.
What is the InChIKey of 4-[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 KXMYPFPNGHXRLC-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-28(2)26(32)16-9-7-15(8-10-16)18-11-12-27-25-22(18)17(14-29(25)3)13-21-24(31)23-19(30)5-4-6-20(23)33-21/h4-14,30H,1-3H3/b21-13-.
What are the key properties of 4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide?
4-[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 4-[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 46884157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).