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

C17H14NO2S- — CID 4623225

IUPAC2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate
SMILESCn1c(CC(=O)[O-])c(Sc2ccccc2)c2ccccc21
InChIInChI=1S/C17H15NO2S/c1-18-14-10-6-5-9-13(14)17(15(18)11-16(19)20)21-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,19,20)/p-1
InChIKeyBOALVBYVTVEEQS-UHFFFAOYSA-M
MW296.37 g/mol
LogP2.62
Rot. Bonds4

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

2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate (PubChem CID 4623225) has the molecular formula C17H14NO2S- and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate.

Molecular Properties

Compound Name2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate
PubChem CID4623225
Molecular FormulaC17H14NO2S-
Molecular Weight296.37 g/mol
Exact Mass296.08
IUPAC Name2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate
SMILESCn1c(CC(=O)[O-])c(Sc2ccccc2)c2ccccc21
InChIInChI=1S/C17H15NO2S/c1-18-14-10-6-5-9-13(14)17(15(18)11-16(19)20)21-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,19,20)/p-1
InChIKeyBOALVBYVTVEEQS-UHFFFAOYSA-M
XLogP2.62
TPSA45.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate?
The IUPAC name of 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate (CID 4623225) is 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate.
What is the SMILES notation for 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate?
The canonical SMILES for 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate is Cn1c(CC(=O)[O-])c(Sc2ccccc2)c2ccccc21.
What is the InChIKey of 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate?
The InChIKey is BOALVBYVTVEEQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15NO2S/c1-18-14-10-6-5-9-13(14)17(15(18)11-16(19)20)21-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,19,20)/p-1.
What are the key properties of 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate?
2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate has a molecular weight of 296.37 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate is sourced from PubChem (CID 4623225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).