ethyl 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetate

C20H21NO2S — CID 630907

IUPACethyl 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetate
SMILESCCOC(=O)Cc1c(Sc2ccccc2)c2cc(C)ccc2n1C
InChIInChI=1S/C20H21NO2S/c1-4-23-19(22)13-18-20(24-15-8-6-5-7-9-15)16-12-14(2)10-11-17(16)21(18)3/h5-12H,4,13H2,1-3H3
InChIKeyMXYLLFICHDNHPJ-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.74
Rot. Bonds5

About ethyl 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetate

ethyl 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetate (PubChem CID 630907) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is ethyl 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetate
PubChem CID630907
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Nameethyl 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetate
SMILESCCOC(=O)Cc1c(Sc2ccccc2)c2cc(C)ccc2n1C
InChIInChI=1S/C20H21NO2S/c1-4-23-19(22)13-18-20(24-15-8-6-5-7-9-15)16-12-14(2)10-11-17(16)21(18)3/h5-12H,4,13H2,1-3H3
InChIKeyMXYLLFICHDNHPJ-UHFFFAOYSA-N
XLogP4.74
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetate?
The IUPAC name of ethyl 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetate (CID 630907) is ethyl 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetate?
The canonical SMILES for ethyl 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetate is CCOC(=O)Cc1c(Sc2ccccc2)c2cc(C)ccc2n1C.
What is the InChIKey of ethyl 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetate?
The InChIKey is MXYLLFICHDNHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-4-23-19(22)13-18-20(24-15-8-6-5-7-9-15)16-12-14(2)10-11-17(16)21(18)3/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetate?
ethyl 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetate has a molecular weight of 339.46 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetate is sourced from PubChem (CID 630907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).