5-methyl-11-phenyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate

C23H17F3N2O3S — CID 10527858

IUPAC5-methyl-11-phenyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(-c2ccccc2)c2[nH]c3ccccc3c21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H16N2.CHF3O3S/c1-24-19-14-8-6-12-17(19)20(15-9-3-2-4-10-15)21-22(24)16-11-5-7-13-18(16)23-21;2-1(3,4)8(5,6)7/h2-14H,1H3;(H,5,6,7)
InChIKeyWWTHIQBLGXQKPK-UHFFFAOYSA-N
MW458.46 g/mol
LogP5.02
Rot. Bonds1

About 5-methyl-11-phenyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate

5-methyl-11-phenyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate (PubChem CID 10527858) has the molecular formula C23H17F3N2O3S and a molecular weight of 458.46 g/mol. Its IUPAC name is 5-methyl-11-phenyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name5-methyl-11-phenyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
PubChem CID10527858
Molecular FormulaC23H17F3N2O3S
Molecular Weight458.46 g/mol
Exact Mass458.09
IUPAC Name5-methyl-11-phenyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(-c2ccccc2)c2[nH]c3ccccc3c21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H16N2.CHF3O3S/c1-24-19-14-8-6-12-17(19)20(15-9-3-2-4-10-15)21-22(24)16-11-5-7-13-18(16)23-21;2-1(3,4)8(5,6)7/h2-14H,1H3;(H,5,6,7)
InChIKeyWWTHIQBLGXQKPK-UHFFFAOYSA-N
XLogP5.02
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-11-phenyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The IUPAC name of 5-methyl-11-phenyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate (CID 10527858) is 5-methyl-11-phenyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate.
What is the SMILES notation for 5-methyl-11-phenyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The canonical SMILES for 5-methyl-11-phenyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate is C[n+]1c2ccccc2c(-c2ccccc2)c2[nH]c3ccccc3c21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-methyl-11-phenyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The InChIKey is WWTHIQBLGXQKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2.CHF3O3S/c1-24-19-14-8-6-12-17(19)20(15-9-3-2-4-10-15)21-22(24)16-11-5-7-13-18(16)23-21;2-1(3,4)8(5,6)7/h2-14H,1H3;(H,5,6,7).
What are the key properties of 5-methyl-11-phenyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
5-methyl-11-phenyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate has a molecular weight of 458.46 g/mol, XLogP of 5.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-11-phenyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate is sourced from PubChem (CID 10527858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).