1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione

C14H7ClF2N2O2 — CID 80727787

IUPAC1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2cc(Cl)ccn2)c2cc(F)c(F)cc21
InChIInChI=1S/C14H7ClF2N2O2/c15-7-1-2-18-8(3-7)6-19-12-5-11(17)10(16)4-9(12)13(20)14(19)21/h1-5H,6H2
InChIKeyJYVWKBKXCKKQEA-UHFFFAOYSA-N
MW308.67 g/mol
LogP2.74
Rot. Bonds2

About 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione

1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione (PubChem CID 80727787) has the molecular formula C14H7ClF2N2O2 and a molecular weight of 308.67 g/mol. Its IUPAC name is 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione
PubChem CID80727787
Molecular FormulaC14H7ClF2N2O2
Molecular Weight308.67 g/mol
Exact Mass308.02
IUPAC Name1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2cc(Cl)ccn2)c2cc(F)c(F)cc21
InChIInChI=1S/C14H7ClF2N2O2/c15-7-1-2-18-8(3-7)6-19-12-5-11(17)10(16)4-9(12)13(20)14(19)21/h1-5H,6H2
InChIKeyJYVWKBKXCKKQEA-UHFFFAOYSA-N
XLogP2.74
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.67
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide
CID 11373218
(E)-4-chloro-3-(2-oxo-2-(pyridin-3-yl)ethylidene)-1-phenylindolin-2-one
CID 54586674
N-(3-chloro-2-methylphenyl)-4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)butanamide
CID 4604410
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one
CID 9906770
2-(3-acetylindol-1-yl)-N-(2-chlorophenyl)acetamide
CID 1088602
6-(2-oxo-2-phenylethyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 852520
N-(4-chloro-2-((5-fluoro-1,3-dioxoisoindolin-2-yl)methyl)phenyl)picolinamide
CID 11200691
(E)-4-chloro-3-(2-oxo-2-(pyridin-3-yl)ethylidene)-1-(3-phenylpropyl)indolin-2-one
CID 54581834
(E)-4-chloro-3-(2-oxo-2-(pyridin-2-yl)ethylidene)indolin-2-one
CID 54582754
(E)-4-chloro-3-(2-oxo-2-(pyridin-4-yl)ethylidene)indolin-2-one
CID 54582755
(E)-1-benzyl-4-chloro-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one
CID 54583770
(E)-4-chloro-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one
CID 54585611

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione?
The IUPAC name of 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione (CID 80727787) is 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione.
What is the SMILES notation for 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione?
The canonical SMILES for 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione is O=C1C(=O)N(Cc2cc(Cl)ccn2)c2cc(F)c(F)cc21.
What is the InChIKey of 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione?
The InChIKey is JYVWKBKXCKKQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF2N2O2/c15-7-1-2-18-8(3-7)6-19-12-5-11(17)10(16)4-9(12)13(20)14(19)21/h1-5H,6H2.
What are the key properties of 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione?
1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione has a molecular weight of 308.67 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-pyridinyl)methyl]-5,6-difluoroindole-2,3-dione is sourced from PubChem (CID 80727787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).