6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-ethyl-1H-pyrrolo[3,4-c]pyridin-3-one

C20H14Cl3N3O — CID 175513071

IUPAC6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-ethyl-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCCN1Cc2cc(-c3cccc(-c4ccnc(Cl)c4Cl)c3Cl)ncc2C1=O
InChIInChI=1S/C20H14Cl3N3O/c1-2-26-10-11-8-16(25-9-15(11)20(26)27)14-5-3-4-12(17(14)21)13-6-7-24-19(23)18(13)22/h3-9H,2,10H2,1H3
InChIKeyDMDNTCQAAUHOJL-UHFFFAOYSA-N
MW418.71 g/mol
LogP5.75
Rot. Bonds3

About 6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-ethyl-1H-pyrrolo[3,4-c]pyridin-3-one

6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-ethyl-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 175513071) has the molecular formula C20H14Cl3N3O and a molecular weight of 418.71 g/mol. Its IUPAC name is 6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-ethyl-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-ethyl-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID175513071
Molecular FormulaC20H14Cl3N3O
Molecular Weight418.71 g/mol
Exact Mass417.02
IUPAC Name6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-ethyl-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCCN1Cc2cc(-c3cccc(-c4ccnc(Cl)c4Cl)c3Cl)ncc2C1=O
InChIInChI=1S/C20H14Cl3N3O/c1-2-26-10-11-8-16(25-9-15(11)20(26)27)14-5-3-4-12(17(14)21)13-6-7-24-19(23)18(13)22/h3-9H,2,10H2,1H3
InChIKeyDMDNTCQAAUHOJL-UHFFFAOYSA-N
XLogP5.75
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-ethyl-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-ethyl-1H-pyrrolo[3,4-c]pyridin-3-one (CID 175513071) is 6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-ethyl-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-ethyl-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-ethyl-1H-pyrrolo[3,4-c]pyridin-3-one is CCN1Cc2cc(-c3cccc(-c4ccnc(Cl)c4Cl)c3Cl)ncc2C1=O.
What is the InChIKey of 6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-ethyl-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is DMDNTCQAAUHOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3N3O/c1-2-26-10-11-8-16(25-9-15(11)20(26)27)14-5-3-4-12(17(14)21)13-6-7-24-19(23)18(13)22/h3-9H,2,10H2,1H3.
What are the key properties of 6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-ethyl-1H-pyrrolo[3,4-c]pyridin-3-one?
6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-ethyl-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 418.71 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-2-ethyl-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 175513071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).