2,4-difluoro-7-methyl-8-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine

C24H16F2N3O+ — CID 153464278

IUPAC2,4-difluoro-7-methyl-8-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)cc(F)c32)c1-n1c2ccccc2c2ccc[n+](C)c21
InChIInChI=1S/C24H16F2N3O/c1-13-9-10-16-20-17(25)12-19(26)27-23(20)30-22(16)21(13)29-18-8-4-3-6-14(18)15-7-5-11-28(2)24(15)29/h3-12H,1-2H3/q+1
InChIKeyDAPRDBYJRHBXSL-UHFFFAOYSA-N
MW400.41 g/mol
LogP5.49
Rot. Bonds1

About 2,4-difluoro-7-methyl-8-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine

2,4-difluoro-7-methyl-8-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464278) has the molecular formula C24H16F2N3O+ and a molecular weight of 400.41 g/mol. Its IUPAC name is 2,4-difluoro-7-methyl-8-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,4-difluoro-7-methyl-8-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID153464278
Molecular FormulaC24H16F2N3O+
Molecular Weight400.41 g/mol
Exact Mass400.13
IUPAC Name2,4-difluoro-7-methyl-8-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)cc(F)c32)c1-n1c2ccccc2c2ccc[n+](C)c21
InChIInChI=1S/C24H16F2N3O/c1-13-9-10-16-20-17(25)12-19(26)27-23(20)30-22(16)21(13)29-18-8-4-3-6-14(18)15-7-5-11-28(2)24(15)29/h3-12H,1-2H3/q+1
InChIKeyDAPRDBYJRHBXSL-UHFFFAOYSA-N
XLogP5.49
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.41
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-7-methyl-8-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,4-difluoro-7-methyl-8-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine (CID 153464278) is 2,4-difluoro-7-methyl-8-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,4-difluoro-7-methyl-8-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,4-difluoro-7-methyl-8-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)cc(F)c32)c1-n1c2ccccc2c2ccc[n+](C)c21.
What is the InChIKey of 2,4-difluoro-7-methyl-8-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is DAPRDBYJRHBXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N3O/c1-13-9-10-16-20-17(25)12-19(26)27-23(20)30-22(16)21(13)29-18-8-4-3-6-14(18)15-7-5-11-28(2)24(15)29/h3-12H,1-2H3/q+1.
What are the key properties of 2,4-difluoro-7-methyl-8-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine?
2,4-difluoro-7-methyl-8-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 400.41 g/mol, XLogP of 5.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-7-methyl-8-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).