[1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl] trifluoromethanesulfonate

C25H16F3NO3S — CID 164683403

IUPAC[1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1c(-c2ccccc2)[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C25H16F3NO3S/c26-25(27,28)33(30,31)32-21-15-14-16-8-4-5-11-18(16)22(21)23-19-12-6-7-13-20(19)29-24(23)17-9-2-1-3-10-17/h1-15,29H
InChIKeyWWOBIDXQWUQBPX-UHFFFAOYSA-N
MW467.47 g/mol
LogP6.88
Rot. Bonds4

About [1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl] trifluoromethanesulfonate

[1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 164683403) has the molecular formula C25H16F3NO3S and a molecular weight of 467.47 g/mol. Its IUPAC name is [1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID164683403
Molecular FormulaC25H16F3NO3S
Molecular Weight467.47 g/mol
Exact Mass467.08
IUPAC Name[1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1c(-c2ccccc2)[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C25H16F3NO3S/c26-25(27,28)33(30,31)32-21-15-14-16-8-4-5-11-18(16)22(21)23-19-12-6-7-13-20(19)29-24(23)17-9-2-1-3-10-17/h1-15,29H
InChIKeyWWOBIDXQWUQBPX-UHFFFAOYSA-N
XLogP6.88
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl] trifluoromethanesulfonate (CID 164683403) is [1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccccc2c1-c1c(-c2ccccc2)[nH]c2ccccc12)C(F)(F)F.
What is the InChIKey of [1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is WWOBIDXQWUQBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3NO3S/c26-25(27,28)33(30,31)32-21-15-14-16-8-4-5-11-18(16)22(21)23-19-12-6-7-13-20(19)29-24(23)17-9-2-1-3-10-17/h1-15,29H.
What are the key properties of [1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl] trifluoromethanesulfonate?
[1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 467.47 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 164683403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).