ethyl 5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

C19H19NO3S — CID 882228

IUPACethyl 5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)cc12
InChIInChI=1S/C19H19NO3S/c1-3-23-19(22)18-15-11-13(21)9-10-16(15)20(2)17(18)12-24-14-7-5-4-6-8-14/h4-11,21H,3,12H2,1-2H3
InChIKeyRTIBLQQLUBXQDX-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.35
Rot. Bonds5

About ethyl 5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

ethyl 5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate (PubChem CID 882228) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is ethyl 5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
PubChem CID882228
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Nameethyl 5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)cc12
InChIInChI=1S/C19H19NO3S/c1-3-23-19(22)18-15-11-13(21)9-10-16(15)20(2)17(18)12-24-14-7-5-4-6-8-14/h4-11,21H,3,12H2,1-2H3
InChIKeyRTIBLQQLUBXQDX-UHFFFAOYSA-N
XLogP4.35
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate 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 5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate (CID 882228) is ethyl 5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)cc12.
What is the InChIKey of ethyl 5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The InChIKey is RTIBLQQLUBXQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-3-23-19(22)18-15-11-13(21)9-10-16(15)20(2)17(18)12-24-14-7-5-4-6-8-14/h4-11,21H,3,12H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
ethyl 5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate is sourced from PubChem (CID 882228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).