methyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate

C25H20F3NO4S — CID 68677015

IUPACmethyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate
SMILESCOC(=O)CCc1cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H20F3NO4S/c1-33-24(30)14-12-21-16-19-15-18(17-7-10-20(11-8-17)25(26,27)28)9-13-23(19)29(21)34(31,32)22-5-3-2-4-6-22/h2-11,13,15-16H,12,14H2,1H3
InChIKeyOGOPOWLGCNGYTP-UHFFFAOYSA-N
MW487.50 g/mol
LogP5.67
Rot. Bonds6

About methyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate

methyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate (PubChem CID 68677015) has the molecular formula C25H20F3NO4S and a molecular weight of 487.50 g/mol. Its IUPAC name is methyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate
PubChem CID68677015
Molecular FormulaC25H20F3NO4S
Molecular Weight487.50 g/mol
Exact Mass487.11
IUPAC Namemethyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate
SMILESCOC(=O)CCc1cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H20F3NO4S/c1-33-24(30)14-12-21-16-19-15-18(17-7-10-20(11-8-17)25(26,27)28)9-13-23(19)29(21)34(31,32)22-5-3-2-4-6-22/h2-11,13,15-16H,12,14H2,1H3
InChIKeyOGOPOWLGCNGYTP-UHFFFAOYSA-N
XLogP5.67
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate?
The IUPAC name of methyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate (CID 68677015) is methyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate?
The canonical SMILES for methyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate is COC(=O)CCc1cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate?
The InChIKey is OGOPOWLGCNGYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO4S/c1-33-24(30)14-12-21-16-19-15-18(17-7-10-20(11-8-17)25(26,27)28)9-13-23(19)29(21)34(31,32)22-5-3-2-4-6-22/h2-11,13,15-16H,12,14H2,1H3.
What are the key properties of methyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate?
methyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate has a molecular weight of 487.50 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate is sourced from PubChem (CID 68677015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).