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

C25H17F2N2O+ — CID 147762649

IUPAC9-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium
SMILESCc1cc(F)c2c(oc3cc(F)ccc32)c1-n1c2ccccc2c2ccc[n+](C)c21
InChIInChI=1S/C25H17F2N2O/c1-14-12-19(27)22-18-10-9-15(26)13-21(18)30-24(22)23(14)29-20-8-4-3-6-16(20)17-7-5-11-28(2)25(17)29/h3-13H,1-2H3/q+1
InChIKeyIQJAJZMWICBEIZ-UHFFFAOYSA-N
MW399.42 g/mol
LogP6.09
Rot. Bonds1

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

9-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium (PubChem CID 147762649) has the molecular formula C25H17F2N2O+ and a molecular weight of 399.42 g/mol. Its IUPAC name is 9-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium.

Molecular Properties

Compound Name9-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium
PubChem CID147762649
Molecular FormulaC25H17F2N2O+
Molecular Weight399.42 g/mol
Exact Mass399.13
IUPAC Name9-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium
SMILESCc1cc(F)c2c(oc3cc(F)ccc32)c1-n1c2ccccc2c2ccc[n+](C)c21
InChIInChI=1S/C25H17F2N2O/c1-14-12-19(27)22-18-10-9-15(26)13-21(18)30-24(22)23(14)29-20-8-4-3-6-16(20)17-7-5-11-28(2)25(17)29/h3-13H,1-2H3/q+1
InChIKeyIQJAJZMWICBEIZ-UHFFFAOYSA-N
XLogP6.09
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 56.09
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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CID 71510045
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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
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CID 51038976
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3-[3-(1-Benzofuran-2-yl)phenyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
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CID 127026314
3-(1-Benzofuran-6-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine
CID 172452115
[4-[3-(1-Benzofuran-2-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 177376549
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CID 177376550
4-[3-(1-benzofuran-2-yl)imidazo[1,2-a]pyridin-6-yl]-N,N-dimethylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 9-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium?
The IUPAC name of 9-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium (CID 147762649) is 9-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium.
What is the SMILES notation for 9-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium?
The canonical SMILES for 9-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium is Cc1cc(F)c2c(oc3cc(F)ccc32)c1-n1c2ccccc2c2ccc[n+](C)c21.
What is the InChIKey of 9-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium?
The InChIKey is IQJAJZMWICBEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N2O/c1-14-12-19(27)22-18-10-9-15(26)13-21(18)30-24(22)23(14)29-20-8-4-3-6-16(20)17-7-5-11-28(2)25(17)29/h3-13H,1-2H3/q+1.
What are the key properties of 9-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium?
9-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium has a molecular weight of 399.42 g/mol, XLogP of 6.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylpyrido[2,3-b]indol-1-ium is sourced from PubChem (CID 147762649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).