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

C18H15F3N2O3S — CID 10092128

IUPAC5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
SMILESCc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H14N2.CHF3O3S/c1-11-12-7-4-6-10-15(12)19(2)17-13-8-3-5-9-14(13)18-16(11)17;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)
InChIKeyXOPVNSIWOSCFSH-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.66
Rot. Bonds

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

5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate (PubChem CID 10092128) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is 5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
PubChem CID10092128
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Name5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
SMILESCc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H14N2.CHF3O3S/c1-11-12-7-4-6-10-15(12)19(2)17-13-8-3-5-9-14(13)18-16(11)17;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)
InChIKeyXOPVNSIWOSCFSH-UHFFFAOYSA-N
XLogP3.66
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.66
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 5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The IUPAC name of 5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate (CID 10092128) is 5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate.
What is the SMILES notation for 5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The canonical SMILES for 5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate is Cc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The InChIKey is XOPVNSIWOSCFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2.CHF3O3S/c1-11-12-7-4-6-10-15(12)19(2)17-13-8-3-5-9-14(13)18-16(11)17;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7).
What are the key properties of 5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate has a molecular weight of 396.39 g/mol, XLogP of 3.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate is sourced from PubChem (CID 10092128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).