[3-(9H-pyrido[2,3-b]indol-4-yl)phenyl] trifluoromethanesulfonate

C18H11F3N2O3S — CID 90389661

IUPAC[3-(9H-pyrido[2,3-b]indol-4-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(-c2ccnc3[nH]c4ccccc4c23)c1)C(F)(F)F
InChIInChI=1S/C18H11F3N2O3S/c19-18(20,21)27(24,25)26-12-5-3-4-11(10-12)13-8-9-22-17-16(13)14-6-1-2-7-15(14)23-17/h1-10H,(H,22,23)
InChIKeyUTPFOZUZGFSKSE-UHFFFAOYSA-N
MW392.36 g/mol
LogP4.61
Rot. Bonds3

About [3-(9H-pyrido[2,3-b]indol-4-yl)phenyl] trifluoromethanesulfonate

[3-(9H-pyrido[2,3-b]indol-4-yl)phenyl] trifluoromethanesulfonate (PubChem CID 90389661) has the molecular formula C18H11F3N2O3S and a molecular weight of 392.36 g/mol. Its IUPAC name is [3-(9H-pyrido[2,3-b]indol-4-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(9H-pyrido[2,3-b]indol-4-yl)phenyl] trifluoromethanesulfonate
PubChem CID90389661
Molecular FormulaC18H11F3N2O3S
Molecular Weight392.36 g/mol
Exact Mass392.04
IUPAC Name[3-(9H-pyrido[2,3-b]indol-4-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(-c2ccnc3[nH]c4ccccc4c23)c1)C(F)(F)F
InChIInChI=1S/C18H11F3N2O3S/c19-18(20,21)27(24,25)26-12-5-3-4-11(10-12)13-8-9-22-17-16(13)14-6-1-2-7-15(14)23-17/h1-10H,(H,22,23)
InChIKeyUTPFOZUZGFSKSE-UHFFFAOYSA-N
XLogP4.61
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 54.61
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 [3-(9H-pyrido[2,3-b]indol-4-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(9H-pyrido[2,3-b]indol-4-yl)phenyl] trifluoromethanesulfonate (CID 90389661) is [3-(9H-pyrido[2,3-b]indol-4-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(9H-pyrido[2,3-b]indol-4-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(9H-pyrido[2,3-b]indol-4-yl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc(-c2ccnc3[nH]c4ccccc4c23)c1)C(F)(F)F.
What is the InChIKey of [3-(9H-pyrido[2,3-b]indol-4-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is UTPFOZUZGFSKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O3S/c19-18(20,21)27(24,25)26-12-5-3-4-11(10-12)13-8-9-22-17-16(13)14-6-1-2-7-15(14)23-17/h1-10H,(H,22,23).
What are the key properties of [3-(9H-pyrido[2,3-b]indol-4-yl)phenyl] trifluoromethanesulfonate?
[3-(9H-pyrido[2,3-b]indol-4-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 392.36 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(9H-pyrido[2,3-b]indol-4-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 90389661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).