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

C24H21ClN2O2S — CID 123374467

IUPACethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanylbenzoate
SMILESCCOC(=O)c1cccc(Sc2cn(-c3cc(C)c(Cl)nc3C)c3ccccc23)c1
InChIInChI=1S/C24H21ClN2O2S/c1-4-29-24(28)17-8-7-9-18(13-17)30-22-14-27(20-11-6-5-10-19(20)22)21-12-15(2)23(25)26-16(21)3/h5-14H,4H2,1-3H3
InChIKeyGSQXTVWPDQKKBF-UHFFFAOYSA-N
MW436.96 g/mol
LogP6.62
Rot. Bonds5

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

ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanylbenzoate (PubChem CID 123374467) has the molecular formula C24H21ClN2O2S and a molecular weight of 436.96 g/mol. Its IUPAC name is ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanylbenzoate
PubChem CID123374467
Molecular FormulaC24H21ClN2O2S
Molecular Weight436.96 g/mol
Exact Mass436.10
IUPAC Nameethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanylbenzoate
SMILESCCOC(=O)c1cccc(Sc2cn(-c3cc(C)c(Cl)nc3C)c3ccccc23)c1
InChIInChI=1S/C24H21ClN2O2S/c1-4-29-24(28)17-8-7-9-18(13-17)30-22-14-27(20-11-6-5-10-19(20)22)21-12-15(2)23(25)26-16(21)3/h5-14H,4H2,1-3H3
InChIKeyGSQXTVWPDQKKBF-UHFFFAOYSA-N
XLogP6.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanylbenzoate?
The IUPAC name of ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanylbenzoate (CID 123374467) is ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanylbenzoate.
What is the SMILES notation for ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanylbenzoate?
The canonical SMILES for ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanylbenzoate is CCOC(=O)c1cccc(Sc2cn(-c3cc(C)c(Cl)nc3C)c3ccccc23)c1.
What is the InChIKey of ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanylbenzoate?
The InChIKey is GSQXTVWPDQKKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2S/c1-4-29-24(28)17-8-7-9-18(13-17)30-22-14-27(20-11-6-5-10-19(20)22)21-12-15(2)23(25)26-16(21)3/h5-14H,4H2,1-3H3.
What are the key properties of ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanylbenzoate?
ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanylbenzoate has a molecular weight of 436.96 g/mol, XLogP of 6.62, 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]sulfanylbenzoate is sourced from PubChem (CID 123374467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).