(3E)-3-(pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one

C22H19N3O4 — CID 66779255

IUPAC(3E)-3-(pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCOc1cc(-c2cnc3c(c2)/C(=C\c2cccnc2)C(=O)N3)cc(OC)c1OC
InChIInChI=1S/C22H19N3O4/c1-27-18-9-14(10-19(28-2)20(18)29-3)15-8-16-17(7-13-5-4-6-23-11-13)22(26)25-21(16)24-12-15/h4-12H,1-3H3,(H,24,25,26)/b17-7+
InChIKeySJQKLWBZTHZVPG-REZTVBANSA-N
MW389.41 g/mol
LogP3.66
Rot. Bonds5

About (3E)-3-(pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one

(3E)-3-(pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 66779255) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is (3E)-3-(pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(3E)-3-(pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID66779255
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name(3E)-3-(pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCOc1cc(-c2cnc3c(c2)/C(=C\c2cccnc2)C(=O)N3)cc(OC)c1OC
InChIInChI=1S/C22H19N3O4/c1-27-18-9-14(10-19(28-2)20(18)29-3)15-8-16-17(7-13-5-4-6-23-11-13)22(26)25-21(16)24-12-15/h4-12H,1-3H3,(H,24,25,26)/b17-7+
InChIKeySJQKLWBZTHZVPG-REZTVBANSA-N
XLogP3.66
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.66
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

3-[(Z)-[2-oxo-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]benzamide
CID 46235884
(4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894561
3-(3,4,5-trimethoxyphenyl)pyridine
CID 141070241
3-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine
CID 5388745
(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 66556574
3,3-dimethyl-5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrrolo[2,3-b]pyridine
CID 141325156
5-fluoro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 3450009
5,7-dibromo-3-(pyridin-3-ylmethylidene)-1H-indol-2-one
CID 57206232
1-pyridin-3-yl-N-(3,4,5-trimethoxyphenyl)methanimine
CID 23761418
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one
CID 67559789
(4E)-2-(2,6-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one
CID 136893263
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 92962049

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3E)-3-(pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one (CID 66779255) is (3E)-3-(pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3E)-3-(pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3E)-3-(pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one is COc1cc(-c2cnc3c(c2)/C(=C\c2cccnc2)C(=O)N3)cc(OC)c1OC.
What is the InChIKey of (3E)-3-(pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is SJQKLWBZTHZVPG-REZTVBANSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-27-18-9-14(10-19(28-2)20(18)29-3)15-8-16-17(7-13-5-4-6-23-11-13)22(26)25-21(16)24-12-15/h4-12H,1-3H3,(H,24,25,26)/b17-7+.
What are the key properties of (3E)-3-(pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one?
(3E)-3-(pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 389.41 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 66779255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).