ethyl 4,6-dichloro-5-[(6-cyano-4-methyl-1-phenylsulfanylindol-2-yl)-hydroxymethyl]pyridine-3-carboxylate

C25H19Cl2N3O3S — CID 146493691

IUPACethyl 4,6-dichloro-5-[(6-cyano-4-methyl-1-phenylsulfanylindol-2-yl)-hydroxymethyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)c(C(O)c2cc3c(C)cc(C#N)cc3n2Sc2ccccc2)c1Cl
InChIInChI=1S/C25H19Cl2N3O3S/c1-3-33-25(32)18-13-29-24(27)21(22(18)26)23(31)20-11-17-14(2)9-15(12-28)10-19(17)30(20)34-16-7-5-4-6-8-16/h4-11,13,23,31H,3H2,1-2H3
InChIKeyFRMJCSNWMCDZIL-UHFFFAOYSA-N
MW512.42 g/mol
LogP6.34
Rot. Bonds6

About ethyl 4,6-dichloro-5-[(6-cyano-4-methyl-1-phenylsulfanylindol-2-yl)-hydroxymethyl]pyridine-3-carboxylate

ethyl 4,6-dichloro-5-[(6-cyano-4-methyl-1-phenylsulfanylindol-2-yl)-hydroxymethyl]pyridine-3-carboxylate (PubChem CID 146493691) has the molecular formula C25H19Cl2N3O3S and a molecular weight of 512.42 g/mol. Its IUPAC name is ethyl 4,6-dichloro-5-[(6-cyano-4-methyl-1-phenylsulfanylindol-2-yl)-hydroxymethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dichloro-5-[(6-cyano-4-methyl-1-phenylsulfanylindol-2-yl)-hydroxymethyl]pyridine-3-carboxylate
PubChem CID146493691
Molecular FormulaC25H19Cl2N3O3S
Molecular Weight512.42 g/mol
Exact Mass511.05
IUPAC Nameethyl 4,6-dichloro-5-[(6-cyano-4-methyl-1-phenylsulfanylindol-2-yl)-hydroxymethyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)c(C(O)c2cc3c(C)cc(C#N)cc3n2Sc2ccccc2)c1Cl
InChIInChI=1S/C25H19Cl2N3O3S/c1-3-33-25(32)18-13-29-24(27)21(22(18)26)23(31)20-11-17-14(2)9-15(12-28)10-19(17)30(20)34-16-7-5-4-6-8-16/h4-11,13,23,31H,3H2,1-2H3
InChIKeyFRMJCSNWMCDZIL-UHFFFAOYSA-N
XLogP6.34
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.42
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4,6-dichloro-5-[(6-cyano-4-methyl-1-phenylsulfanylindol-2-yl)-hydroxymethyl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 5-chloro-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 134674108
ethyl 2-chloro-5-cyano-3-formylbenzoate
CID 134650414
ethyl 4-chloro-6,8-dimethylquinoline-3-carboxylate
CID 3352918
ethyl 4-chloro-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 134669516
methyl 5-(6-cyano-4-methyl-1-phenylindole-2-carbonyl)-4,6-dimethylpyridine-3-carboxylate;sulfur dioxide
CID 158775720
ethyl 6-chloro-4-(difluoromethyl)-5-methoxypyridine-3-carboxylate
CID 134663529
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
ethyl 4-chloro-6-propylquinoline-3-carboxylate
CID 30058351
ethyl 4-chloro-6-(dimethylamino)quinoline-3-carboxylate
CID 43617132
ethyl 4-chloro-7-fluoro-6-methoxyquinoline-3-carboxylate
CID 22136427
ethyl 5-cyano-2-methylpyridine-3-carboxylate
CID 14898892
ethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate
CID 87748700

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-dichloro-5-[(6-cyano-4-methyl-1-phenylsulfanylindol-2-yl)-hydroxymethyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 4,6-dichloro-5-[(6-cyano-4-methyl-1-phenylsulfanylindol-2-yl)-hydroxymethyl]pyridine-3-carboxylate (CID 146493691) is ethyl 4,6-dichloro-5-[(6-cyano-4-methyl-1-phenylsulfanylindol-2-yl)-hydroxymethyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4,6-dichloro-5-[(6-cyano-4-methyl-1-phenylsulfanylindol-2-yl)-hydroxymethyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4,6-dichloro-5-[(6-cyano-4-methyl-1-phenylsulfanylindol-2-yl)-hydroxymethyl]pyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)c(C(O)c2cc3c(C)cc(C#N)cc3n2Sc2ccccc2)c1Cl.
What is the InChIKey of ethyl 4,6-dichloro-5-[(6-cyano-4-methyl-1-phenylsulfanylindol-2-yl)-hydroxymethyl]pyridine-3-carboxylate?
The InChIKey is FRMJCSNWMCDZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O3S/c1-3-33-25(32)18-13-29-24(27)21(22(18)26)23(31)20-11-17-14(2)9-15(12-28)10-19(17)30(20)34-16-7-5-4-6-8-16/h4-11,13,23,31H,3H2,1-2H3.
What are the key properties of ethyl 4,6-dichloro-5-[(6-cyano-4-methyl-1-phenylsulfanylindol-2-yl)-hydroxymethyl]pyridine-3-carboxylate?
ethyl 4,6-dichloro-5-[(6-cyano-4-methyl-1-phenylsulfanylindol-2-yl)-hydroxymethyl]pyridine-3-carboxylate has a molecular weight of 512.42 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dichloro-5-[(6-cyano-4-methyl-1-phenylsulfanylindol-2-yl)-hydroxymethyl]pyridine-3-carboxylate is sourced from PubChem (CID 146493691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).