methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate

C17H14ClNO4S — CID 54058252

IUPACmethyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cl)cn(S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C17H14ClNO4S/c1-11-3-6-13(7-4-11)24(21,22)19-10-15(18)14-8-5-12(9-16(14)19)17(20)23-2/h3-10H,1-2H3
InChIKeyLXVAWARDQKGFTJ-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.63
Rot. Bonds3

About methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate

methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate (PubChem CID 54058252) has the molecular formula C17H14ClNO4S and a molecular weight of 363.82 g/mol. Its IUPAC name is methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate
PubChem CID54058252
Molecular FormulaC17H14ClNO4S
Molecular Weight363.82 g/mol
Exact Mass363.03
IUPAC Namemethyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cl)cn(S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C17H14ClNO4S/c1-11-3-6-13(7-4-11)24(21,22)19-10-15(18)14-8-5-12(9-16(14)19)17(20)23-2/h3-10H,1-2H3
InChIKeyLXVAWARDQKGFTJ-UHFFFAOYSA-N
XLogP3.63
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate?
The IUPAC name of methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate (CID 54058252) is methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate.
What is the SMILES notation for methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate?
The canonical SMILES for methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate is COC(=O)c1ccc2c(Cl)cn(S(=O)(=O)c3ccc(C)cc3)c2c1.
What is the InChIKey of methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate?
The InChIKey is LXVAWARDQKGFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S/c1-11-3-6-13(7-4-11)24(21,22)19-10-15(18)14-8-5-12(9-16(14)19)17(20)23-2/h3-10H,1-2H3.
What are the key properties of methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate?
methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate has a molecular weight of 363.82 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate is sourced from PubChem (CID 54058252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).