methyl 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-4-carboxylate

C23H17F3N2O4S — CID 126507062

IUPACmethyl 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H17F3N2O4S/c1-32-22(29)15-9-10-27-18(12-15)14-19-13-16-11-17(23(24,25)26)7-8-21(16)28(19)33(30,31)20-5-3-2-4-6-20/h2-13H,14H2,1H3
InChIKeyMHQJXVVLBQTIAV-UHFFFAOYSA-N
MW474.46 g/mol
LogP4.67
Rot. Bonds5

About methyl 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-4-carboxylate

methyl 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-4-carboxylate (PubChem CID 126507062) has the molecular formula C23H17F3N2O4S and a molecular weight of 474.46 g/mol. Its IUPAC name is methyl 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-4-carboxylate
PubChem CID126507062
Molecular FormulaC23H17F3N2O4S
Molecular Weight474.46 g/mol
Exact Mass474.09
IUPAC Namemethyl 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H17F3N2O4S/c1-32-22(29)15-9-10-27-18(12-15)14-19-13-16-11-17(23(24,25)26)7-8-21(16)28(19)33(30,31)20-5-3-2-4-6-20/h2-13H,14H2,1H3
InChIKeyMHQJXVVLBQTIAV-UHFFFAOYSA-N
XLogP4.67
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-4-carboxylate (CID 126507062) is methyl 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-4-carboxylate is COC(=O)c1ccnc(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of methyl 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-4-carboxylate?
The InChIKey is MHQJXVVLBQTIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O4S/c1-32-22(29)15-9-10-27-18(12-15)14-19-13-16-11-17(23(24,25)26)7-8-21(16)28(19)33(30,31)20-5-3-2-4-6-20/h2-13H,14H2,1H3.
What are the key properties of methyl 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-4-carboxylate?
methyl 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-4-carboxylate has a molecular weight of 474.46 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 126507062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).