methyl 1-(4-methylphenyl)sulfonylindole-3-carboxylate

C17H15NO4S — CID 20994643

IUPACmethyl 1-(4-methylphenyl)sulfonylindole-3-carboxylate
SMILESCOC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C17H15NO4S/c1-12-7-9-13(10-8-12)23(20,21)18-11-15(17(19)22-2)14-5-3-4-6-16(14)18/h3-11H,1-2H3
InChIKeyZSMFPQLEPDPGMC-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.97
Rot. Bonds3

About methyl 1-(4-methylphenyl)sulfonylindole-3-carboxylate

methyl 1-(4-methylphenyl)sulfonylindole-3-carboxylate (PubChem CID 20994643) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonylindole-3-carboxylate
PubChem CID20994643
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Namemethyl 1-(4-methylphenyl)sulfonylindole-3-carboxylate
SMILESCOC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C17H15NO4S/c1-12-7-9-13(10-8-12)23(20,21)18-11-15(17(19)22-2)14-5-3-4-6-16(14)18/h3-11H,1-2H3
InChIKeyZSMFPQLEPDPGMC-UHFFFAOYSA-N
XLogP2.97
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)sulfonylindole-3-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonylindole-3-carboxylate (CID 20994643) is methyl 1-(4-methylphenyl)sulfonylindole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonylindole-3-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonylindole-3-carboxylate is COC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonylindole-3-carboxylate?
The InChIKey is ZSMFPQLEPDPGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-12-7-9-13(10-8-12)23(20,21)18-11-15(17(19)22-2)14-5-3-4-6-16(14)18/h3-11H,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonylindole-3-carboxylate?
methyl 1-(4-methylphenyl)sulfonylindole-3-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfonylindole-3-carboxylate is sourced from PubChem (CID 20994643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).