6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one;6-chloro-1,3-dihydropyrrolo[3,2-c]pyridin-2-one;3-chloro-2-fluorobenzaldehyde

C28H16Cl4F2N4O3 — CID 157472580

IUPAC6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one;6-chloro-1,3-dihydropyrrolo[3,2-c]pyridin-2-one;3-chloro-2-fluorobenzaldehyde
SMILESO=C1Cc2cnc(Cl)cc2N1.O=C1Nc2cc(Cl)ncc2C1=Cc1cccc(Cl)c1F.O=Cc1cccc(Cl)c1F
InChIInChI=1S/C14H7Cl2FN2O.C7H4ClFO.C7H5ClN2O/c15-10-3-1-2-7(13(10)17)4-8-9-6-18-12(16)5-11(9)19-14(8)20;8-6-3-1-2-5(4-10)7(6)9;8-6-2-5-4(3-9-6)1-7(11)10-5/h1-6H,(H,19,20);1-4H;2-3H,1H2,(H,10,11)
InChIKeyBVFHMKASYPSKDE-UHFFFAOYSA-N
MW636.27 g/mol
LogP7.54
Rot. Bonds2

About 6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one;6-chloro-1,3-dihydropyrrolo[3,2-c]pyridin-2-one;3-chloro-2-fluorobenzaldehyde

6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one;6-chloro-1,3-dihydropyrrolo[3,2-c]pyridin-2-one;3-chloro-2-fluorobenzaldehyde (PubChem CID 157472580) has the molecular formula C28H16Cl4F2N4O3 and a molecular weight of 636.27 g/mol. Its IUPAC name is 6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one;6-chloro-1,3-dihydropyrrolo[3,2-c]pyridin-2-one;3-chloro-2-fluorobenzaldehyde.

Molecular Properties

Compound Name6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one;6-chloro-1,3-dihydropyrrolo[3,2-c]pyridin-2-one;3-chloro-2-fluorobenzaldehyde
PubChem CID157472580
Molecular FormulaC28H16Cl4F2N4O3
Molecular Weight636.27 g/mol
Exact Mass633.99
IUPAC Name6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one;6-chloro-1,3-dihydropyrrolo[3,2-c]pyridin-2-one;3-chloro-2-fluorobenzaldehyde
SMILESO=C1Cc2cnc(Cl)cc2N1.O=C1Nc2cc(Cl)ncc2C1=Cc1cccc(Cl)c1F.O=Cc1cccc(Cl)c1F
InChIInChI=1S/C14H7Cl2FN2O.C7H4ClFO.C7H5ClN2O/c15-10-3-1-2-7(13(10)17)4-8-9-6-18-12(16)5-11(9)19-14(8)20;8-6-3-1-2-5(4-10)7(6)9;8-6-2-5-4(3-9-6)1-7(11)10-5/h1-6H,(H,19,20);1-4H;2-3H,1H2,(H,10,11)
InChIKeyBVFHMKASYPSKDE-UHFFFAOYSA-N
XLogP7.54
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.27
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one
CID 86662471
(3E)-6-bromo-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-indol-2-one
CID 58286328
(3Z)-6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one
CID 86662474
(3E)-6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-7-fluoro-1H-indol-2-one
CID 58286327
(3Z)-3-[(3-chloro-2-fluorophenyl)methylidene]pyrrolidine-2,5-dione
CID 114489016
5-chloro-3-[(2,3-dichlorophenyl)methylidene]-1H-indol-2-one
CID 5133305
2-(3-chloro-2-fluorophenyl)-5-fluoropyridine-4-carbaldehyde
CID 172868911
3-[(2,3-difluorophenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57001414
(3E)-3-[(2-chlorophenyl)methylidene]-6-pyridin-3-yl-1H-indol-2-one
CID 58662757
(3E)-3-[(2-chlorophenyl)methylidene]-6-ethoxy-1H-indol-2-one
CID 11514939
(3Z)-5-bromo-3-[(2-chlorophenyl)methylidene]-1H-indol-2-one
CID 46504697
6-chloro-5-[chloro-(2,3-difluorophenyl)methyl]-1,3-dihydroindol-2-one
CID 62660055

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one;6-chloro-1,3-dihydropyrrolo[3,2-c]pyridin-2-one;3-chloro-2-fluorobenzaldehyde?
The IUPAC name of 6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one;6-chloro-1,3-dihydropyrrolo[3,2-c]pyridin-2-one;3-chloro-2-fluorobenzaldehyde (CID 157472580) is 6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one;6-chloro-1,3-dihydropyrrolo[3,2-c]pyridin-2-one;3-chloro-2-fluorobenzaldehyde.
What is the SMILES notation for 6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one;6-chloro-1,3-dihydropyrrolo[3,2-c]pyridin-2-one;3-chloro-2-fluorobenzaldehyde?
The canonical SMILES for 6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one;6-chloro-1,3-dihydropyrrolo[3,2-c]pyridin-2-one;3-chloro-2-fluorobenzaldehyde is O=C1Cc2cnc(Cl)cc2N1.O=C1Nc2cc(Cl)ncc2C1=Cc1cccc(Cl)c1F.O=Cc1cccc(Cl)c1F.
What is the InChIKey of 6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one;6-chloro-1,3-dihydropyrrolo[3,2-c]pyridin-2-one;3-chloro-2-fluorobenzaldehyde?
The InChIKey is BVFHMKASYPSKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2FN2O.C7H4ClFO.C7H5ClN2O/c15-10-3-1-2-7(13(10)17)4-8-9-6-18-12(16)5-11(9)19-14(8)20;8-6-3-1-2-5(4-10)7(6)9;8-6-2-5-4(3-9-6)1-7(11)10-5/h1-6H,(H,19,20);1-4H;2-3H,1H2,(H,10,11).
What are the key properties of 6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one;6-chloro-1,3-dihydropyrrolo[3,2-c]pyridin-2-one;3-chloro-2-fluorobenzaldehyde?
6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one;6-chloro-1,3-dihydropyrrolo[3,2-c]pyridin-2-one;3-chloro-2-fluorobenzaldehyde has a molecular weight of 636.27 g/mol, XLogP of 7.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3-chloro-2-fluorophenyl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one;6-chloro-1,3-dihydropyrrolo[3,2-c]pyridin-2-one;3-chloro-2-fluorobenzaldehyde is sourced from PubChem (CID 157472580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).