methyl 3-(methylcarbamoyl)-1-[[1-(4-methylphenyl)sulfonylindol-5-yl]methyl]pyrazole-5-carboxylate

C23H22N4O5S — CID 142418228

IUPACmethyl 3-(methylcarbamoyl)-1-[[1-(4-methylphenyl)sulfonylindol-5-yl]methyl]pyrazole-5-carboxylate
SMILESCNC(=O)c1cc(C(=O)OC)n(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)n1
InChIInChI=1S/C23H22N4O5S/c1-15-4-7-18(8-5-15)33(30,31)27-11-10-17-12-16(6-9-20(17)27)14-26-21(23(29)32-3)13-19(25-26)22(28)24-2/h4-13H,14H2,1-3H3,(H,24,28)
InChIKeyJRBVWEIMNAHBDF-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.58
Rot. Bonds6

About methyl 3-(methylcarbamoyl)-1-[[1-(4-methylphenyl)sulfonylindol-5-yl]methyl]pyrazole-5-carboxylate

methyl 3-(methylcarbamoyl)-1-[[1-(4-methylphenyl)sulfonylindol-5-yl]methyl]pyrazole-5-carboxylate (PubChem CID 142418228) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is methyl 3-(methylcarbamoyl)-1-[[1-(4-methylphenyl)sulfonylindol-5-yl]methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(methylcarbamoyl)-1-[[1-(4-methylphenyl)sulfonylindol-5-yl]methyl]pyrazole-5-carboxylate
PubChem CID142418228
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Namemethyl 3-(methylcarbamoyl)-1-[[1-(4-methylphenyl)sulfonylindol-5-yl]methyl]pyrazole-5-carboxylate
SMILESCNC(=O)c1cc(C(=O)OC)n(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)n1
InChIInChI=1S/C23H22N4O5S/c1-15-4-7-18(8-5-15)33(30,31)27-11-10-17-12-16(6-9-20(17)27)14-26-21(23(29)32-3)13-19(25-26)22(28)24-2/h4-13H,14H2,1-3H3,(H,24,28)
InChIKeyJRBVWEIMNAHBDF-UHFFFAOYSA-N
XLogP2.58
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(methylcarbamoyl)-1-[[1-(4-methylphenyl)sulfonylindol-5-yl]methyl]pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(methylcarbamoyl)-1-[[1-(4-methylphenyl)sulfonylindol-5-yl]methyl]pyrazole-5-carboxylate (CID 142418228) is methyl 3-(methylcarbamoyl)-1-[[1-(4-methylphenyl)sulfonylindol-5-yl]methyl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(methylcarbamoyl)-1-[[1-(4-methylphenyl)sulfonylindol-5-yl]methyl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(methylcarbamoyl)-1-[[1-(4-methylphenyl)sulfonylindol-5-yl]methyl]pyrazole-5-carboxylate is CNC(=O)c1cc(C(=O)OC)n(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)n1.
What is the InChIKey of methyl 3-(methylcarbamoyl)-1-[[1-(4-methylphenyl)sulfonylindol-5-yl]methyl]pyrazole-5-carboxylate?
The InChIKey is JRBVWEIMNAHBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-15-4-7-18(8-5-15)33(30,31)27-11-10-17-12-16(6-9-20(17)27)14-26-21(23(29)32-3)13-19(25-26)22(28)24-2/h4-13H,14H2,1-3H3,(H,24,28).
What are the key properties of methyl 3-(methylcarbamoyl)-1-[[1-(4-methylphenyl)sulfonylindol-5-yl]methyl]pyrazole-5-carboxylate?
methyl 3-(methylcarbamoyl)-1-[[1-(4-methylphenyl)sulfonylindol-5-yl]methyl]pyrazole-5-carboxylate has a molecular weight of 466.52 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methylcarbamoyl)-1-[[1-(4-methylphenyl)sulfonylindol-5-yl]methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 142418228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).