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

C28H22F3NO3S — CID 165437824

IUPAC[1-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(c1ccccc1)c1[nH]c2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C28H22F3NO3S/c1-27(2,19-11-4-3-5-12-19)26-25(21-14-8-9-15-22(21)32-26)24-20-13-7-6-10-18(20)16-17-23(24)35-36(33,34)28(29,30)31/h3-17,32H,1-2H3
InChIKeyUNJFIWMCYPAMMP-UHFFFAOYSA-N
MW509.55 g/mol
LogP7.54
Rot. Bonds5

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

[1-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 165437824) has the molecular formula C28H22F3NO3S and a molecular weight of 509.55 g/mol. Its IUPAC name is [1-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID165437824
Molecular FormulaC28H22F3NO3S
Molecular Weight509.55 g/mol
Exact Mass509.13
IUPAC Name[1-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(c1ccccc1)c1[nH]c2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C28H22F3NO3S/c1-27(2,19-11-4-3-5-12-19)26-25(21-14-8-9-15-22(21)32-26)24-20-13-7-6-10-18(20)16-17-23(24)35-36(33,34)28(29,30)31/h3-17,32H,1-2H3
InChIKeyUNJFIWMCYPAMMP-UHFFFAOYSA-N
XLogP7.54
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 57.54
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-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalen-2-yl] trifluoromethanesulfonate (CID 165437824) is [1-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalen-2-yl] trifluoromethanesulfonate is CC(C)(c1ccccc1)c1[nH]c2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12.
What is the InChIKey of [1-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is UNJFIWMCYPAMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO3S/c1-27(2,19-11-4-3-5-12-19)26-25(21-14-8-9-15-22(21)32-26)24-20-13-7-6-10-18(20)16-17-23(24)35-36(33,34)28(29,30)31/h3-17,32H,1-2H3.
What are the key properties of [1-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalen-2-yl] trifluoromethanesulfonate?
[1-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 509.55 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 165437824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).