ethyl 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate

C19H19NO2S — CID 629758

IUPACethyl 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate
SMILESCCOC(=O)Cc1c(Sc2ccccc2)c2ccccc2n1C
InChIInChI=1S/C19H19NO2S/c1-3-22-18(21)13-17-19(23-14-9-5-4-6-10-14)15-11-7-8-12-16(15)20(17)2/h4-12H,3,13H2,1-2H3
InChIKeyHJUQEHMVHMIPBW-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.44
Rot. Bonds5

About ethyl 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate

ethyl 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate (PubChem CID 629758) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is ethyl 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate
PubChem CID629758
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Nameethyl 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate
SMILESCCOC(=O)Cc1c(Sc2ccccc2)c2ccccc2n1C
InChIInChI=1S/C19H19NO2S/c1-3-22-18(21)13-17-19(23-14-9-5-4-6-10-14)15-11-7-8-12-16(15)20(17)2/h4-12H,3,13H2,1-2H3
InChIKeyHJUQEHMVHMIPBW-UHFFFAOYSA-N
XLogP4.44
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate?
The IUPAC name of ethyl 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate (CID 629758) is ethyl 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate?
The canonical SMILES for ethyl 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate is CCOC(=O)Cc1c(Sc2ccccc2)c2ccccc2n1C.
What is the InChIKey of ethyl 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate?
The InChIKey is HJUQEHMVHMIPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-3-22-18(21)13-17-19(23-14-9-5-4-6-10-14)15-11-7-8-12-16(15)20(17)2/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate?
ethyl 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate has a molecular weight of 325.43 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate is sourced from PubChem (CID 629758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).