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

C20H19F3N2O3S — CID 10645990

IUPAC5-methyl-11-propan-2-yl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
SMILESCC(C)c1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H18N2.CHF3O3S/c1-12(2)17-14-9-5-7-11-16(14)21(3)19-13-8-4-6-10-15(13)20-18(17)19;2-1(3,4)8(5,6)7/h4-12H,1-3H3;(H,5,6,7)
InChIKeyVTYPVFRWGRYYDK-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.47
Rot. Bonds1

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

5-methyl-11-propan-2-yl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate (PubChem CID 10645990) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is 5-methyl-11-propan-2-yl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name5-methyl-11-propan-2-yl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
PubChem CID10645990
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name5-methyl-11-propan-2-yl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
SMILESCC(C)c1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H18N2.CHF3O3S/c1-12(2)17-14-9-5-7-11-16(14)21(3)19-13-8-4-6-10-15(13)20-18(17)19;2-1(3,4)8(5,6)7/h4-12H,1-3H3;(H,5,6,7)
InChIKeyVTYPVFRWGRYYDK-UHFFFAOYSA-N
XLogP4.47
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.47
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-propan-2-yl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The IUPAC name of 5-methyl-11-propan-2-yl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate (CID 10645990) is 5-methyl-11-propan-2-yl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate.
What is the SMILES notation for 5-methyl-11-propan-2-yl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The canonical SMILES for 5-methyl-11-propan-2-yl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate is CC(C)c1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-methyl-11-propan-2-yl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The InChIKey is VTYPVFRWGRYYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2.CHF3O3S/c1-12(2)17-14-9-5-7-11-16(14)21(3)19-13-8-4-6-10-15(13)20-18(17)19;2-1(3,4)8(5,6)7/h4-12H,1-3H3;(H,5,6,7).
What are the key properties of 5-methyl-11-propan-2-yl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
5-methyl-11-propan-2-yl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate has a molecular weight of 424.44 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-11-propan-2-yl-10H-indolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate is sourced from PubChem (CID 10645990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).