methyl 1-methyl-3-phenylsulfanylindole-2-carboxylate

C17H15NO2S — CID 20888286

IUPACmethyl 1-methyl-3-phenylsulfanylindole-2-carboxylate
SMILESCOC(=O)c1c(Sc2ccccc2)c2ccccc2n1C
InChIInChI=1S/C17H15NO2S/c1-18-14-11-7-6-10-13(14)16(15(18)17(19)20-2)21-12-8-4-3-5-9-12/h3-11H,1-2H3
InChIKeyUSZSCCKZMGCWID-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.12
Rot. Bonds3

About methyl 1-methyl-3-phenylsulfanylindole-2-carboxylate

methyl 1-methyl-3-phenylsulfanylindole-2-carboxylate (PubChem CID 20888286) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 1-methyl-3-phenylsulfanylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-phenylsulfanylindole-2-carboxylate
PubChem CID20888286
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Namemethyl 1-methyl-3-phenylsulfanylindole-2-carboxylate
SMILESCOC(=O)c1c(Sc2ccccc2)c2ccccc2n1C
InChIInChI=1S/C17H15NO2S/c1-18-14-11-7-6-10-13(14)16(15(18)17(19)20-2)21-12-8-4-3-5-9-12/h3-11H,1-2H3
InChIKeyUSZSCCKZMGCWID-UHFFFAOYSA-N
XLogP4.12
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-phenylsulfanylindole-2-carboxylate?
The IUPAC name of methyl 1-methyl-3-phenylsulfanylindole-2-carboxylate (CID 20888286) is methyl 1-methyl-3-phenylsulfanylindole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-phenylsulfanylindole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-3-phenylsulfanylindole-2-carboxylate is COC(=O)c1c(Sc2ccccc2)c2ccccc2n1C.
What is the InChIKey of methyl 1-methyl-3-phenylsulfanylindole-2-carboxylate?
The InChIKey is USZSCCKZMGCWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-18-14-11-7-6-10-13(14)16(15(18)17(19)20-2)21-12-8-4-3-5-9-12/h3-11H,1-2H3.
What are the key properties of methyl 1-methyl-3-phenylsulfanylindole-2-carboxylate?
methyl 1-methyl-3-phenylsulfanylindole-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-phenylsulfanylindole-2-carboxylate is sourced from PubChem (CID 20888286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).