2-bromo-6-fluoro-9-(4-methylphenyl)sulfonylpyrido[2,3-b]indole

C18H12BrFN2O2S — CID 135060098

IUPAC2-bromo-6-fluoro-9-(4-methylphenyl)sulfonylpyrido[2,3-b]indole
SMILESCc1ccc(S(=O)(=O)n2c3ccc(F)cc3c3ccc(Br)nc32)cc1
InChIInChI=1S/C18H12BrFN2O2S/c1-11-2-5-13(6-3-11)25(23,24)22-16-8-4-12(20)10-15(16)14-7-9-17(19)21-18(14)22/h2-10H,1H3
InChIKeyLEDKAKFYYCPWMK-UHFFFAOYSA-N
MW419.28 g/mol
LogP4.64
Rot. Bonds2

About 2-bromo-6-fluoro-9-(4-methylphenyl)sulfonylpyrido[2,3-b]indole

2-bromo-6-fluoro-9-(4-methylphenyl)sulfonylpyrido[2,3-b]indole (PubChem CID 135060098) has the molecular formula C18H12BrFN2O2S and a molecular weight of 419.28 g/mol. Its IUPAC name is 2-bromo-6-fluoro-9-(4-methylphenyl)sulfonylpyrido[2,3-b]indole.

Molecular Properties

Compound Name2-bromo-6-fluoro-9-(4-methylphenyl)sulfonylpyrido[2,3-b]indole
PubChem CID135060098
Molecular FormulaC18H12BrFN2O2S
Molecular Weight419.28 g/mol
Exact Mass417.98
IUPAC Name2-bromo-6-fluoro-9-(4-methylphenyl)sulfonylpyrido[2,3-b]indole
SMILESCc1ccc(S(=O)(=O)n2c3ccc(F)cc3c3ccc(Br)nc32)cc1
InChIInChI=1S/C18H12BrFN2O2S/c1-11-2-5-13(6-3-11)25(23,24)22-16-8-4-12(20)10-15(16)14-7-9-17(19)21-18(14)22/h2-10H,1H3
InChIKeyLEDKAKFYYCPWMK-UHFFFAOYSA-N
XLogP4.64
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-9-(4-methylphenyl)sulfonylpyrido[2,3-b]indole?
The IUPAC name of 2-bromo-6-fluoro-9-(4-methylphenyl)sulfonylpyrido[2,3-b]indole (CID 135060098) is 2-bromo-6-fluoro-9-(4-methylphenyl)sulfonylpyrido[2,3-b]indole.
What is the SMILES notation for 2-bromo-6-fluoro-9-(4-methylphenyl)sulfonylpyrido[2,3-b]indole?
The canonical SMILES for 2-bromo-6-fluoro-9-(4-methylphenyl)sulfonylpyrido[2,3-b]indole is Cc1ccc(S(=O)(=O)n2c3ccc(F)cc3c3ccc(Br)nc32)cc1.
What is the InChIKey of 2-bromo-6-fluoro-9-(4-methylphenyl)sulfonylpyrido[2,3-b]indole?
The InChIKey is LEDKAKFYYCPWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN2O2S/c1-11-2-5-13(6-3-11)25(23,24)22-16-8-4-12(20)10-15(16)14-7-9-17(19)21-18(14)22/h2-10H,1H3.
What are the key properties of 2-bromo-6-fluoro-9-(4-methylphenyl)sulfonylpyrido[2,3-b]indole?
2-bromo-6-fluoro-9-(4-methylphenyl)sulfonylpyrido[2,3-b]indole has a molecular weight of 419.28 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-9-(4-methylphenyl)sulfonylpyrido[2,3-b]indole is sourced from PubChem (CID 135060098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).