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

C21H21F3N2O3S — CID 10836750

IUPAC10-butyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
SMILESCCCCn1c2ccccc2c2c1cc1ccccc1[n+]2C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H21N2.CHF3O3S/c1-3-4-13-22-18-12-8-6-10-16(18)20-19(22)14-15-9-5-7-11-17(15)21(20)2;2-1(3,4)8(5,6)7/h5-12,14H,3-4,13H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyVMJDSIWZMKZBIY-UHFFFAOYSA-M
MW438.47 g/mol
LogP4.62
Rot. Bonds3

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

10-butyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate (PubChem CID 10836750) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is 10-butyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name10-butyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
PubChem CID10836750
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name10-butyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
SMILESCCCCn1c2ccccc2c2c1cc1ccccc1[n+]2C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H21N2.CHF3O3S/c1-3-4-13-22-18-12-8-6-10-16(18)20-19(22)14-15-9-5-7-11-17(15)21(20)2;2-1(3,4)8(5,6)7/h5-12,14H,3-4,13H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyVMJDSIWZMKZBIY-UHFFFAOYSA-M
XLogP4.62
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.62
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'}

Analyze 10-butyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-butyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The IUPAC name of 10-butyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate (CID 10836750) is 10-butyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate.
What is the SMILES notation for 10-butyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The canonical SMILES for 10-butyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate is CCCCn1c2ccccc2c2c1cc1ccccc1[n+]2C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 10-butyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The InChIKey is VMJDSIWZMKZBIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N2.CHF3O3S/c1-3-4-13-22-18-12-8-6-10-16(18)20-19(22)14-15-9-5-7-11-17(15)21(20)2;2-1(3,4)8(5,6)7/h5-12,14H,3-4,13H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 10-butyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
10-butyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate has a molecular weight of 438.47 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate is sourced from PubChem (CID 10836750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).