(3E)-4-chloro-1-methyl-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one

C16H11ClN2O2 — CID 54580801

IUPAC(3E)-4-chloro-1-methyl-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one
SMILESCN1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21
InChIInChI=1S/C16H11ClN2O2/c1-19-13-6-2-5-12(17)15(13)11(16(19)21)8-14(20)10-4-3-7-18-9-10/h2-9H,1H3/b11-8+
InChIKeyUMAYJRZPQAAORG-DHZHZOJOSA-N
MW298.73 g/mol
LogP2.98
Rot. Bonds2

About (3E)-4-chloro-1-methyl-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one

(3E)-4-chloro-1-methyl-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one (PubChem CID 54580801) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is (3E)-4-chloro-1-methyl-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one.

Molecular Properties

Compound Name(3E)-4-chloro-1-methyl-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one
PubChem CID54580801
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name(3E)-4-chloro-1-methyl-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one
SMILESCN1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21
InChIInChI=1S/C16H11ClN2O2/c1-19-13-6-2-5-12(17)15(13)11(16(19)21)8-14(20)10-4-3-7-18-9-10/h2-9H,1H3/b11-8+
InChIKeyUMAYJRZPQAAORG-DHZHZOJOSA-N
XLogP2.98
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Jwh 203
CID 44397500
Pyrrolopyridine, 20
CID 16720090
(E)-4-chloro-3-(2-oxo-2-(pyridin-3-yl)ethylidene)-1-phenylindolin-2-one
CID 54586674
2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
CID 25134265
N-(3-chloro-2-methylphenyl)-4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)butanamide
CID 4604410
1-[1-[(2-Chlorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione
CID 2233828
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one
CID 9906770
(3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride
CID 118708833
(3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one
CID 118708834
(2-chlorophenyl)[4-(1H-pyrrol-1-yl)piperidino]methanone
CID 2822453
N-[(2-chlorophenyl)methyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 2987829
(3E)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride
CID 118708845

Frequently Asked Questions

What is the IUPAC name of (3E)-4-chloro-1-methyl-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one?
The IUPAC name of (3E)-4-chloro-1-methyl-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one (CID 54580801) is (3E)-4-chloro-1-methyl-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one.
What is the SMILES notation for (3E)-4-chloro-1-methyl-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one?
The canonical SMILES for (3E)-4-chloro-1-methyl-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one is CN1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21.
What is the InChIKey of (3E)-4-chloro-1-methyl-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one?
The InChIKey is UMAYJRZPQAAORG-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c1-19-13-6-2-5-12(17)15(13)11(16(19)21)8-14(20)10-4-3-7-18-9-10/h2-9H,1H3/b11-8+.
What are the key properties of (3E)-4-chloro-1-methyl-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one?
(3E)-4-chloro-1-methyl-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one has a molecular weight of 298.73 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-chloro-1-methyl-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one is sourced from PubChem (CID 54580801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).