methyl 3-[[(3E)-4-chloro-2-oxo-3-(2-oxo-2-pyridin-3-ylethylidene)indol-1-yl]methyl]benzoate

C24H17ClN2O4 — CID 54586675

IUPACmethyl 3-[[(3E)-4-chloro-2-oxo-3-(2-oxo-2-pyridin-3-ylethylidene)indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)/C(=C/C(=O)c3cccnc3)c3c(Cl)cccc32)c1
InChIInChI=1S/C24H17ClN2O4/c1-31-24(30)16-6-2-5-15(11-16)14-27-20-9-3-8-19(25)22(20)18(23(27)29)12-21(28)17-7-4-10-26-13-17/h2-13H,14H2,1H3/b18-12+
InChIKeyXXYMMURTNXWEKQ-LDADJPATSA-N
MW432.86 g/mol
LogP4.33
Rot. Bonds5

About methyl 3-[[(3E)-4-chloro-2-oxo-3-(2-oxo-2-pyridin-3-ylethylidene)indol-1-yl]methyl]benzoate

methyl 3-[[(3E)-4-chloro-2-oxo-3-(2-oxo-2-pyridin-3-ylethylidene)indol-1-yl]methyl]benzoate (PubChem CID 54586675) has the molecular formula C24H17ClN2O4 and a molecular weight of 432.86 g/mol. Its IUPAC name is methyl 3-[[(3E)-4-chloro-2-oxo-3-(2-oxo-2-pyridin-3-ylethylidene)indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3E)-4-chloro-2-oxo-3-(2-oxo-2-pyridin-3-ylethylidene)indol-1-yl]methyl]benzoate
PubChem CID54586675
Molecular FormulaC24H17ClN2O4
Molecular Weight432.86 g/mol
Exact Mass432.09
IUPAC Namemethyl 3-[[(3E)-4-chloro-2-oxo-3-(2-oxo-2-pyridin-3-ylethylidene)indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)/C(=C/C(=O)c3cccnc3)c3c(Cl)cccc32)c1
InChIInChI=1S/C24H17ClN2O4/c1-31-24(30)16-6-2-5-15(11-16)14-27-20-9-3-8-19(25)22(20)18(23(27)29)12-21(28)17-7-4-10-26-13-17/h2-13H,14H2,1H3/b18-12+
InChIKeyXXYMMURTNXWEKQ-LDADJPATSA-N
XLogP4.33
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[(3E)-4-chloro-2-oxo-3-(2-oxo-2-pyridin-3-ylethylidene)indol-1-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-chloro-3-(2-oxo-2-(pyridin-3-yl)ethylidene)-1-phenylindolin-2-one
CID 54586674
(E)-methyl 4-((4-chloro-2-oxo-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-1-yl)methyl)benzoate
CID 54580802
(E)-4-chloro-3-(2-oxo-2-(pyridin-3-yl)ethylidene)-1-(3-phenylpropyl)indolin-2-one
CID 54581834
(E)-1-benzyl-4-chloro-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one
CID 54583770
(E)-4-chloro-1-isobutyl-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one
CID 54586673
1-(2,3-dihydro-1H-indol-1-yl)-1-oxopropan-2-yl 6-chloropyridine-3-carboxylate
CID 24686154
methyl 1-(2,5-dichlorobenzoyl)-1H-indole-3-carboxylate
CID 2944282
[2-(2-Methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 5176819
(1,3-Dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate
CID 9106946
(E)-4-chloro-1-methyl-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one
CID 54580801
(E)-4-chloro-3-(2-oxo-2-(pyridin-3-yl)ethylidene)-1-phenethylindolin-2-one
CID 54581833
(E)-4-chloro-1-(cyclohexylmethyl)-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one
CID 54585690

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3E)-4-chloro-2-oxo-3-(2-oxo-2-pyridin-3-ylethylidene)indol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[(3E)-4-chloro-2-oxo-3-(2-oxo-2-pyridin-3-ylethylidene)indol-1-yl]methyl]benzoate (CID 54586675) is methyl 3-[[(3E)-4-chloro-2-oxo-3-(2-oxo-2-pyridin-3-ylethylidene)indol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(3E)-4-chloro-2-oxo-3-(2-oxo-2-pyridin-3-ylethylidene)indol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[(3E)-4-chloro-2-oxo-3-(2-oxo-2-pyridin-3-ylethylidene)indol-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2C(=O)/C(=C/C(=O)c3cccnc3)c3c(Cl)cccc32)c1.
What is the InChIKey of methyl 3-[[(3E)-4-chloro-2-oxo-3-(2-oxo-2-pyridin-3-ylethylidene)indol-1-yl]methyl]benzoate?
The InChIKey is XXYMMURTNXWEKQ-LDADJPATSA-N. The full InChI is InChI=1S/C24H17ClN2O4/c1-31-24(30)16-6-2-5-15(11-16)14-27-20-9-3-8-19(25)22(20)18(23(27)29)12-21(28)17-7-4-10-26-13-17/h2-13H,14H2,1H3/b18-12+.
What are the key properties of methyl 3-[[(3E)-4-chloro-2-oxo-3-(2-oxo-2-pyridin-3-ylethylidene)indol-1-yl]methyl]benzoate?
methyl 3-[[(3E)-4-chloro-2-oxo-3-(2-oxo-2-pyridin-3-ylethylidene)indol-1-yl]methyl]benzoate has a molecular weight of 432.86 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3E)-4-chloro-2-oxo-3-(2-oxo-2-pyridin-3-ylethylidene)indol-1-yl]methyl]benzoate is sourced from PubChem (CID 54586675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).