methyl 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylate

C17H15NO2S — CID 71625633

IUPACmethyl 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(C)ccc2c1Sc1ccccc1
InChIInChI=1S/C17H15NO2S/c1-11-8-9-13-14(10-11)18-15(17(19)20-2)16(13)21-12-6-4-3-5-7-12/h3-10,18H,1-2H3
InChIKeyQUBLUTKSZRAFKW-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.41
Rot. Bonds3

About methyl 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylate

methyl 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylate (PubChem CID 71625633) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylate
PubChem CID71625633
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Namemethyl 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(C)ccc2c1Sc1ccccc1
InChIInChI=1S/C17H15NO2S/c1-11-8-9-13-14(10-11)18-15(17(19)20-2)16(13)21-12-6-4-3-5-7-12/h3-10,18H,1-2H3
InChIKeyQUBLUTKSZRAFKW-UHFFFAOYSA-N
XLogP4.41
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylate (CID 71625633) is methyl 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(C)ccc2c1Sc1ccccc1.
What is the InChIKey of methyl 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylate?
The InChIKey is QUBLUTKSZRAFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-11-8-9-13-14(10-11)18-15(17(19)20-2)16(13)21-12-6-4-3-5-7-12/h3-10,18H,1-2H3.
What are the key properties of methyl 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylate?
methyl 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-3-phenylsulfanyl-1H-indole-2-carboxylate is sourced from PubChem (CID 71625633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).