methyl 1-(4-methylphenyl)sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxylate

C24H19F3N2O4S — CID 126522301

IUPACmethyl 1-(4-methylphenyl)sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)cc(Cc1ccc(C(F)(F)F)cn1)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H19F3N2O4S/c1-15-3-8-21(9-4-15)34(31,32)29-20(13-19-7-6-18(14-28-19)24(25,26)27)12-17-11-16(23(30)33-2)5-10-22(17)29/h3-12,14H,13H2,1-2H3
InChIKeyYOEUNBNYFKFMKN-UHFFFAOYSA-N
MW488.49 g/mol
LogP4.98
Rot. Bonds5

About methyl 1-(4-methylphenyl)sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxylate

methyl 1-(4-methylphenyl)sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxylate (PubChem CID 126522301) has the molecular formula C24H19F3N2O4S and a molecular weight of 488.49 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxylate
PubChem CID126522301
Molecular FormulaC24H19F3N2O4S
Molecular Weight488.49 g/mol
Exact Mass488.10
IUPAC Namemethyl 1-(4-methylphenyl)sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)cc(Cc1ccc(C(F)(F)F)cn1)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H19F3N2O4S/c1-15-3-8-21(9-4-15)34(31,32)29-20(13-19-7-6-18(14-28-19)24(25,26)27)12-17-11-16(23(30)33-2)5-10-22(17)29/h3-12,14H,13H2,1-2H3
InChIKeyYOEUNBNYFKFMKN-UHFFFAOYSA-N
XLogP4.98
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxylate (CID 126522301) is methyl 1-(4-methylphenyl)sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxylate is COC(=O)c1ccc2c(c1)cc(Cc1ccc(C(F)(F)F)cn1)n2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxylate?
The InChIKey is YOEUNBNYFKFMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4S/c1-15-3-8-21(9-4-15)34(31,32)29-20(13-19-7-6-18(14-28-19)24(25,26)27)12-17-11-16(23(30)33-2)5-10-22(17)29/h3-12,14H,13H2,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxylate?
methyl 1-(4-methylphenyl)sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxylate has a molecular weight of 488.49 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxylate is sourced from PubChem (CID 126522301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).