(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

C28H23N3O5 — CID 69025859

IUPAC(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
SMILESCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2c(-c3cccc(C(=O)N4CCCC4)c3)ccnc21
InChIInChI=1S/C28H23N3O5/c1-30-15-18(12-23-26(34)25-21(33)13-19(32)14-22(25)36-23)24-20(7-8-29-27(24)30)16-5-4-6-17(11-16)28(35)31-9-2-3-10-31/h4-8,11-15,32-33H,2-3,9-10H2,1H3/b23-12-
InChIKeyDBJYBFUDGGYPIW-FMCGGJTJSA-N
MW481.51 g/mol
LogP4.50
Rot. Bonds3

About (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

(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 (PubChem CID 69025859) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69025859
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Name(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
SMILESCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2c(-c3cccc(C(=O)N4CCCC4)c3)ccnc21
InChIInChI=1S/C28H23N3O5/c1-30-15-18(12-23-26(34)25-21(33)13-19(32)14-22(25)36-23)24-20(7-8-29-27(24)30)16-5-4-6-17(11-16)28(35)31-9-2-3-10-31/h4-8,11-15,32-33H,2-3,9-10H2,1H3/b23-12-
InChIKeyDBJYBFUDGGYPIW-FMCGGJTJSA-N
XLogP4.50
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
CID 68988242
4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 67028526
(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
3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile
CID 69003131
3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-(pyridin-4-ylmethyl)indole-4-carbonitrile
CID 69001913
[(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
[3-(3-hydroxyphenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 53218719
[2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-4-pyridinyl]-piperidin-1-ylmethanone
CID 70719790
(2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 69003359
(2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69002014
[3-[2-(6-methylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 170785587

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2c(-c3cccc(C(=O)N4CCCC4)c3)ccnc21.
What is the InChIKey of (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?
The InChIKey is DBJYBFUDGGYPIW-FMCGGJTJSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-30-15-18(12-23-26(34)25-21(33)13-19(32)14-22(25)36-23)24-20(7-8-29-27(24)30)16-5-4-6-17(11-16)28(35)31-9-2-3-10-31/h4-8,11-15,32-33H,2-3,9-10H2,1H3/b23-12-.
What are the key properties of (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?
(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 has a molecular weight of 481.51 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69025859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).