9-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium

C25H18FN2O+ — CID 153464386

IUPAC9-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-n1c2ccccc2c2ccc[n+](C)c21
InChIInChI=1S/C25H18FN2O/c1-15-9-11-19-18-12-10-16(26)14-22(18)29-24(19)23(15)28-21-8-4-3-6-17(21)20-7-5-13-27(2)25(20)28/h3-14H,1-2H3/q+1
InChIKeyDHZPLLAFOBUFGS-UHFFFAOYSA-N
MW381.43 g/mol
LogP5.96
Rot. Bonds1

About 9-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium

9-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium (PubChem CID 153464386) has the molecular formula C25H18FN2O+ and a molecular weight of 381.43 g/mol. Its IUPAC name is 9-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium.

Molecular Properties

Compound Name9-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium
PubChem CID153464386
Molecular FormulaC25H18FN2O+
Molecular Weight381.43 g/mol
Exact Mass381.14
IUPAC Name9-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-n1c2ccccc2c2ccc[n+](C)c21
InChIInChI=1S/C25H18FN2O/c1-15-9-11-19-18-12-10-16(26)14-22(18)29-24(19)23(15)28-21-8-4-3-6-17(21)20-7-5-13-27(2)25(20)28/h3-14H,1-2H3/q+1
InChIKeyDHZPLLAFOBUFGS-UHFFFAOYSA-N
XLogP5.96
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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1-[1-Benzofuran-2-yl(phenyl)methyl]-3-butylbenzimidazol-3-ium iodide
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Acetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-6-yl]phenyl]imidazo[1,2-a]pyridine
CID 71533102
Acetic acid;7-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-6-yl]phenyl]imidazo[1,2-a]pyridine
CID 71533110
Methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate
CID 51038976
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US11845723, Example 379
CID 156536259
1-[1-Benzofuran-2-yl(phenyl)methyl]benzimidazole
CID 71652676
3-[3-(1-Benzofuran-2-yl)phenyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
CID 71699623
Methyl 9-(furan-2-ylmethyl)pyrido[2,3-b]indole-3-carboxylate
CID 127026314
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CID 127028481

Frequently Asked Questions

What is the IUPAC name of 9-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium?
The IUPAC name of 9-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium (CID 153464386) is 9-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium.
What is the SMILES notation for 9-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium?
The canonical SMILES for 9-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium is Cc1ccc2c(oc3cc(F)ccc32)c1-n1c2ccccc2c2ccc[n+](C)c21.
What is the InChIKey of 9-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium?
The InChIKey is DHZPLLAFOBUFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN2O/c1-15-9-11-19-18-12-10-16(26)14-22(18)29-24(19)23(15)28-21-8-4-3-6-17(21)20-7-5-13-27(2)25(20)28/h3-14H,1-2H3/q+1.
What are the key properties of 9-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium?
9-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium has a molecular weight of 381.43 g/mol, XLogP of 5.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium is sourced from PubChem (CID 153464386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).