ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanyl-2-methylbenzoate

C25H23ClN2O2S — CID 123834862

IUPACethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanyl-2-methylbenzoate
SMILESCCOC(=O)c1cccc(Sc2cn(-c3cc(C)c(Cl)nc3C)c3ccccc23)c1C
InChIInChI=1S/C25H23ClN2O2S/c1-5-30-25(29)18-10-8-12-22(16(18)3)31-23-14-28(20-11-7-6-9-19(20)23)21-13-15(2)24(26)27-17(21)4/h6-14H,5H2,1-4H3
InChIKeyMTACFIVBSOQVQZ-UHFFFAOYSA-N
MW450.99 g/mol
LogP6.93
Rot. Bonds5

About ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanyl-2-methylbenzoate

ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanyl-2-methylbenzoate (PubChem CID 123834862) has the molecular formula C25H23ClN2O2S and a molecular weight of 450.99 g/mol. Its IUPAC name is ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanyl-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanyl-2-methylbenzoate
PubChem CID123834862
Molecular FormulaC25H23ClN2O2S
Molecular Weight450.99 g/mol
Exact Mass450.12
IUPAC Nameethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanyl-2-methylbenzoate
SMILESCCOC(=O)c1cccc(Sc2cn(-c3cc(C)c(Cl)nc3C)c3ccccc23)c1C
InChIInChI=1S/C25H23ClN2O2S/c1-5-30-25(29)18-10-8-12-22(16(18)3)31-23-14-28(20-11-7-6-9-19(20)23)21-13-15(2)24(26)27-17(21)4/h6-14H,5H2,1-4H3
InChIKeyMTACFIVBSOQVQZ-UHFFFAOYSA-N
XLogP6.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.99
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanyl-2-methylbenzoate with MolForge

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Related Compounds

ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanylbenzoate
CID 123374467
ethyl 2-[(1-methyl-4-oxoquinazolin-2-yl)methyl]benzoate
CID 23826495
ethyl 1-(2-nitrophenyl)indole-3-carboxylate
CID 102028903
ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate
CID 43841999
ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
ethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate
CID 165352312
ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate
CID 11580110
diethyl 9-ethylpyrido[2,3-b]indole-2,3-dicarboxylate
CID 15309070
ethyl chrysene-1-carboxylate
CID 86251232
ethyl 1,3-dichloroindole-2-carboxylate
CID 67415286
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate
CID 134113066

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanyl-2-methylbenzoate?
The IUPAC name of ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanyl-2-methylbenzoate (CID 123834862) is ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanyl-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanyl-2-methylbenzoate?
The canonical SMILES for ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanyl-2-methylbenzoate is CCOC(=O)c1cccc(Sc2cn(-c3cc(C)c(Cl)nc3C)c3ccccc23)c1C.
What is the InChIKey of ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanyl-2-methylbenzoate?
The InChIKey is MTACFIVBSOQVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2S/c1-5-30-25(29)18-10-8-12-22(16(18)3)31-23-14-28(20-11-7-6-9-19(20)23)21-13-15(2)24(26)27-17(21)4/h6-14H,5H2,1-4H3.
What are the key properties of ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanyl-2-methylbenzoate?
ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanyl-2-methylbenzoate has a molecular weight of 450.99 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanyl-2-methylbenzoate is sourced from PubChem (CID 123834862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).