(1-methyl-9H-pyrido[3,4-b]indol-7-yl) trifluoromethanesulfonate

C13H9F3N2O3S — CID 131741300

IUPAC(1-methyl-9H-pyrido[3,4-b]indol-7-yl) trifluoromethanesulfonate
SMILESCc1nccc2c1[nH]c1cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C13H9F3N2O3S/c1-7-12-10(4-5-17-7)9-3-2-8(6-11(9)18-12)21-22(19,20)13(14,15)16/h2-6,18H,1H3
InChIKeyOGWLSDUJRCYTIR-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.25
Rot. Bonds2

About (1-methyl-9H-pyrido[3,4-b]indol-7-yl) trifluoromethanesulfonate

(1-methyl-9H-pyrido[3,4-b]indol-7-yl) trifluoromethanesulfonate (PubChem CID 131741300) has the molecular formula C13H9F3N2O3S and a molecular weight of 330.29 g/mol. Its IUPAC name is (1-methyl-9H-pyrido[3,4-b]indol-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methyl-9H-pyrido[3,4-b]indol-7-yl) trifluoromethanesulfonate
PubChem CID131741300
Molecular FormulaC13H9F3N2O3S
Molecular Weight330.29 g/mol
Exact Mass330.03
IUPAC Name(1-methyl-9H-pyrido[3,4-b]indol-7-yl) trifluoromethanesulfonate
SMILESCc1nccc2c1[nH]c1cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C13H9F3N2O3S/c1-7-12-10(4-5-17-7)9-3-2-8(6-11(9)18-12)21-22(19,20)13(14,15)16/h2-6,18H,1H3
InChIKeyOGWLSDUJRCYTIR-UHFFFAOYSA-N
XLogP3.25
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-9H-pyrido[3,4-b]indol-7-yl) trifluoromethanesulfonate?
The IUPAC name of (1-methyl-9H-pyrido[3,4-b]indol-7-yl) trifluoromethanesulfonate (CID 131741300) is (1-methyl-9H-pyrido[3,4-b]indol-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-methyl-9H-pyrido[3,4-b]indol-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-methyl-9H-pyrido[3,4-b]indol-7-yl) trifluoromethanesulfonate is Cc1nccc2c1[nH]c1cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of (1-methyl-9H-pyrido[3,4-b]indol-7-yl) trifluoromethanesulfonate?
The InChIKey is OGWLSDUJRCYTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3S/c1-7-12-10(4-5-17-7)9-3-2-8(6-11(9)18-12)21-22(19,20)13(14,15)16/h2-6,18H,1H3.
What are the key properties of (1-methyl-9H-pyrido[3,4-b]indol-7-yl) trifluoromethanesulfonate?
(1-methyl-9H-pyrido[3,4-b]indol-7-yl) trifluoromethanesulfonate has a molecular weight of 330.29 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-9H-pyrido[3,4-b]indol-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 131741300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).