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

C17H13F3N2O3S — CID 10317739

IUPAC5-methyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2cc2[nH]c3ccccc3c21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H12N2.CHF3O3S/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)
InChIKeyHYOKZJAQCIHROV-UHFFFAOYSA-N
MW382.36 g/mol
LogP3.35
Rot. Bonds

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

5-methyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate (PubChem CID 10317739) has the molecular formula C17H13F3N2O3S and a molecular weight of 382.36 g/mol. Its IUPAC name is 5-methyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name5-methyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
PubChem CID10317739
Molecular FormulaC17H13F3N2O3S
Molecular Weight382.36 g/mol
Exact Mass382.06
IUPAC Name5-methyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2cc2[nH]c3ccccc3c21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H12N2.CHF3O3S/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)
InChIKeyHYOKZJAQCIHROV-UHFFFAOYSA-N
XLogP3.35
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 53.35
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-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The IUPAC name of 5-methyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate (CID 10317739) is 5-methyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate.
What is the SMILES notation for 5-methyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The canonical SMILES for 5-methyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate is C[n+]1c2ccccc2cc2[nH]c3ccccc3c21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-methyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The InChIKey is HYOKZJAQCIHROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2.CHF3O3S/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7).
What are the key properties of 5-methyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
5-methyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate has a molecular weight of 382.36 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate is sourced from PubChem (CID 10317739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).