10-ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate

C19H17F3N2O3S — CID 10597676

IUPAC10-ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
SMILESCCn1c2ccccc2c2c1cc1ccccc1[n+]2C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H17N2.CHF3O3S/c1-3-20-16-11-7-5-9-14(16)18-17(20)12-13-8-4-6-10-15(13)19(18)2;2-1(3,4)8(5,6)7/h4-12H,3H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyRXWYMCXVYAKLAV-UHFFFAOYSA-M
MW410.42 g/mol
LogP3.84
Rot. Bonds1

About 10-ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate

10-ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate (PubChem CID 10597676) has the molecular formula C19H17F3N2O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is 10-ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name10-ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
PubChem CID10597676
Molecular FormulaC19H17F3N2O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name10-ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
SMILESCCn1c2ccccc2c2c1cc1ccccc1[n+]2C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H17N2.CHF3O3S/c1-3-20-16-11-7-5-9-14(16)18-17(20)12-13-8-4-6-10-15(13)19(18)2;2-1(3,4)8(5,6)7/h4-12H,3H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyRXWYMCXVYAKLAV-UHFFFAOYSA-M
XLogP3.84
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 10-ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The IUPAC name of 10-ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate (CID 10597676) is 10-ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate.
What is the SMILES notation for 10-ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The canonical SMILES for 10-ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate is CCn1c2ccccc2c2c1cc1ccccc1[n+]2C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 10-ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The InChIKey is RXWYMCXVYAKLAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N2.CHF3O3S/c1-3-20-16-11-7-5-9-14(16)18-17(20)12-13-8-4-6-10-15(13)19(18)2;2-1(3,4)8(5,6)7/h4-12H,3H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 10-ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
10-ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate has a molecular weight of 410.42 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate is sourced from PubChem (CID 10597676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).