3-[[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1H-pyrrolo[2,3-c]pyridin-2-one

C20H14ClN3O2 — CID 57117424

IUPAC3-[[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1H-pyrrolo[2,3-c]pyridin-2-one
SMILESCn1cc(C(=O)c2ccc(Cl)cc2)cc1C=C1C(=O)Nc2cnccc21
InChIInChI=1S/C20H14ClN3O2/c1-24-11-13(19(25)12-2-4-14(21)5-3-12)8-15(24)9-17-16-6-7-22-10-18(16)23-20(17)26/h2-11H,1H3,(H,23,26)
InChIKeyYSRDHOZUSIANQW-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.80
Rot. Bonds3

About 3-[[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1H-pyrrolo[2,3-c]pyridin-2-one

3-[[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1H-pyrrolo[2,3-c]pyridin-2-one (PubChem CID 57117424) has the molecular formula C20H14ClN3O2 and a molecular weight of 363.80 g/mol. Its IUPAC name is 3-[[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1H-pyrrolo[2,3-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1H-pyrrolo[2,3-c]pyridin-2-one
PubChem CID57117424
Molecular FormulaC20H14ClN3O2
Molecular Weight363.80 g/mol
Exact Mass363.08
IUPAC Name3-[[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1H-pyrrolo[2,3-c]pyridin-2-one
SMILESCn1cc(C(=O)c2ccc(Cl)cc2)cc1C=C1C(=O)Nc2cnccc21
InChIInChI=1S/C20H14ClN3O2/c1-24-11-13(19(25)12-2-4-14(21)5-3-12)8-15(24)9-17-16-6-7-22-10-18(16)23-20(17)26/h2-11H,1H3,(H,23,26)
InChIKeyYSRDHOZUSIANQW-UHFFFAOYSA-N
XLogP3.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90808218
5-[[4-(3-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91504204
3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-4-carbonyl)-1H-indol-2-one
CID 54199648
(3Z)-5-chloro-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one
CID 17404110
(3Z)-6-chloro-3-[(3-chloro-4-fluorophenyl)methylidene]-1H-indol-2-one
CID 86620116
5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 54393078
(3Z)-5-benzoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one
CID 70195685
(3Z)-3-benzylidene-6-chloro-1H-indol-2-one
CID 962904
(4-chlorophenyl)-(1-methylpyrrol-3-yl)methanone
CID 12648629
3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide
CID 91445615
(3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one
CID 21370127
(3Z)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 5398219

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1H-pyrrolo[2,3-c]pyridin-2-one?
The IUPAC name of 3-[[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1H-pyrrolo[2,3-c]pyridin-2-one (CID 57117424) is 3-[[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1H-pyrrolo[2,3-c]pyridin-2-one.
What is the SMILES notation for 3-[[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1H-pyrrolo[2,3-c]pyridin-2-one?
The canonical SMILES for 3-[[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1H-pyrrolo[2,3-c]pyridin-2-one is Cn1cc(C(=O)c2ccc(Cl)cc2)cc1C=C1C(=O)Nc2cnccc21.
What is the InChIKey of 3-[[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1H-pyrrolo[2,3-c]pyridin-2-one?
The InChIKey is YSRDHOZUSIANQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2/c1-24-11-13(19(25)12-2-4-14(21)5-3-12)8-15(24)9-17-16-6-7-22-10-18(16)23-20(17)26/h2-11H,1H3,(H,23,26).
What are the key properties of 3-[[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1H-pyrrolo[2,3-c]pyridin-2-one?
3-[[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1H-pyrrolo[2,3-c]pyridin-2-one has a molecular weight of 363.80 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1H-pyrrolo[2,3-c]pyridin-2-one is sourced from PubChem (CID 57117424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).