ethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate

C22H16ClIN4O2 — CID 87748700

IUPACethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cn2cc(-c3ccc(C#N)cc3C)c(C#N)c2I)cnc1Cl
InChIInChI=1S/C22H16ClIN4O2/c1-3-30-22(29)17-7-15(10-27-20(17)23)11-28-12-19(18(9-26)21(28)24)16-5-4-14(8-25)6-13(16)2/h4-7,10,12H,3,11H2,1-2H3
InChIKeyCXPUUVLUOWNJLW-UHFFFAOYSA-N
MW530.75 g/mol
LogP5.08
Rot. Bonds5

About ethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate

ethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 87748700) has the molecular formula C22H16ClIN4O2 and a molecular weight of 530.75 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate
PubChem CID87748700
Molecular FormulaC22H16ClIN4O2
Molecular Weight530.75 g/mol
Exact Mass530.00
IUPAC Nameethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cn2cc(-c3ccc(C#N)cc3C)c(C#N)c2I)cnc1Cl
InChIInChI=1S/C22H16ClIN4O2/c1-3-30-22(29)17-7-15(10-27-20(17)23)11-28-12-19(18(9-26)21(28)24)16-5-4-14(8-25)6-13(16)2/h4-7,10,12H,3,11H2,1-2H3
InChIKeyCXPUUVLUOWNJLW-UHFFFAOYSA-N
XLogP5.08
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate 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

ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate
CID 131265758
ethyl 1-[(3-cyanophenyl)methyl]imidazo[2,1-e]pyrazole-7-carboxylate
CID 82589020
ethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate
CID 62268800
ethyl 5-cyano-2-methylpyridine-3-carboxylate
CID 14898892
ethyl 2-chloro-3-cyano-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 121234334
ethyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 134651224
ethyl 5-cyano-3-hydroxy-2-iodobenzoate
CID 131475255
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
ethyl 3-cyano-2-fluoro-4-iodobenzoate
CID 131532626
ethyl 5-(aminomethyl)-2-chloropyridine-3-carboxylate;ethyl 2-chloro-5-pyrazol-1-ylpyridine-3-carboxylate;1,1,3,3-tetramethoxypropane
CID 161430684
ethyl 4,6-dichloro-5-[(6-cyano-4-methyl-1-phenylsulfanylindol-2-yl)-hydroxymethyl]pyridine-3-carboxylate
CID 146493691
ethyl 5-chloro-4-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 134674110

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate (CID 87748700) is ethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate is CCOC(=O)c1cc(Cn2cc(-c3ccc(C#N)cc3C)c(C#N)c2I)cnc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is CXPUUVLUOWNJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClIN4O2/c1-3-30-22(29)17-7-15(10-27-20(17)23)11-28-12-19(18(9-26)21(28)24)16-5-4-14(8-25)6-13(16)2/h4-7,10,12H,3,11H2,1-2H3.
What are the key properties of ethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate?
ethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 530.75 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 87748700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).