ethyl 2-[3-(8-chloroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetate

C23H21ClN2O2 — CID 66651898

IUPACethyl 2-[3-(8-chloroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(-c2ccnc3c(Cl)cccc23)c2cc(C)ccc21
InChIInChI=1S/C23H21ClN2O2/c1-4-28-21(27)13-26-15(3)22(18-12-14(2)8-9-20(18)26)16-10-11-25-23-17(16)6-5-7-19(23)24/h5-12H,4,13H2,1-3H3
InChIKeySCFAIJOHLOEASM-UHFFFAOYSA-N
MW392.89 g/mol
LogP5.69
Rot. Bonds4

About ethyl 2-[3-(8-chloroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetate

ethyl 2-[3-(8-chloroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetate (PubChem CID 66651898) has the molecular formula C23H21ClN2O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is ethyl 2-[3-(8-chloroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(8-chloroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetate
PubChem CID66651898
Molecular FormulaC23H21ClN2O2
Molecular Weight392.89 g/mol
Exact Mass392.13
IUPAC Nameethyl 2-[3-(8-chloroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(-c2ccnc3c(Cl)cccc23)c2cc(C)ccc21
InChIInChI=1S/C23H21ClN2O2/c1-4-28-21(27)13-26-15(3)22(18-12-14(2)8-9-20(18)26)16-10-11-25-23-17(16)6-5-7-19(23)24/h5-12H,4,13H2,1-3H3
InChIKeySCFAIJOHLOEASM-UHFFFAOYSA-N
XLogP5.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(8-chloroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(8-chloroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetate (CID 66651898) is ethyl 2-[3-(8-chloroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(8-chloroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(8-chloroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(-c2ccnc3c(Cl)cccc23)c2cc(C)ccc21.
What is the InChIKey of ethyl 2-[3-(8-chloroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetate?
The InChIKey is SCFAIJOHLOEASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2/c1-4-28-21(27)13-26-15(3)22(18-12-14(2)8-9-20(18)26)16-10-11-25-23-17(16)6-5-7-19(23)24/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[3-(8-chloroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetate?
ethyl 2-[3-(8-chloroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetate has a molecular weight of 392.89 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(8-chloroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetate is sourced from PubChem (CID 66651898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).