(2Z)-4,6-dihydroxy-2-[[1-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

C22H19N3O4 — CID 69026945

IUPAC(2Z)-4,6-dihydroxy-2-[[1-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
SMILESCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2c(C3=CCNCC3)ccnc21
InChIInChI=1S/C22H19N3O4/c1-25-11-13(8-18-21(28)20-16(27)9-14(26)10-17(20)29-18)19-15(4-7-24-22(19)25)12-2-5-23-6-3-12/h2,4,7-11,23,26-27H,3,5-6H2,1H3/b18-8-
InChIKeyNDRYNRAACNVGBZ-LSCVHKIXSA-N
MW389.41 g/mol
LogP2.98
Rot. Bonds2

About (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

(2Z)-4,6-dihydroxy-2-[[1-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 69026945) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4,6-dihydroxy-2-[[1-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
PubChem CID69026945
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name(2Z)-4,6-dihydroxy-2-[[1-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
SMILESCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2c(C3=CCNCC3)ccnc21
InChIInChI=1S/C22H19N3O4/c1-25-11-13(8-18-21(28)20-16(27)9-14(26)10-17(20)29-18)19-15(4-7-24-22(19)25)12-2-5-23-6-3-12/h2,4,7-11,23,26-27H,3,5-6H2,1H3/b18-8-
InChIKeyNDRYNRAACNVGBZ-LSCVHKIXSA-N
XLogP2.98
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.98
H-Bond Donors ≤ 53
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-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one with MolForge

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Related Compounds

(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
2-[[4-[3-[(dimethylamino)methyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one
CID 69023249
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
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
4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 67028526
(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
(2E)-4,6-dihydroxy-2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
CID 44540546
1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-4-yl]urea
CID 68987002
[4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid
CID 67028210
(2Z)-4,6-dihydroxy-2-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one
CID 59228815
1-methyl-3-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 68986938
3-[(E)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(dimethylamino)ethyl]indole-4-carbonitrile
CID 69003131

Frequently Asked Questions

What is the IUPAC name of (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (CID 69026945) is (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)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-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2c(C3=CCNCC3)ccnc21.
What is the InChIKey of (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is NDRYNRAACNVGBZ-LSCVHKIXSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-25-11-13(8-18-21(28)20-16(27)9-14(26)10-17(20)29-18)19-15(4-7-24-22(19)25)12-2-5-23-6-3-12/h2,4,7-11,23,26-27H,3,5-6H2,1H3/b18-8-.
What are the key properties of (2Z)-4,6-dihydroxy-2-[[1-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
(2Z)-4,6-dihydroxy-2-[[1-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 389.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 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-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 69026945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).