1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole

C20H14F2N2 — CID 66552989

IUPAC1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole
SMILESFc1cc(-c2cn(Cc3ccccc3)c3ccccc23)cc(F)n1
InChIInChI=1S/C20H14F2N2/c21-19-10-15(11-20(22)23-19)17-13-24(12-14-6-2-1-3-7-14)18-9-5-4-8-16(17)18/h1-11,13H,12H2
InChIKeySAKKVNBWZOPLHV-UHFFFAOYSA-N
MW320.34 g/mol
LogP5.03
Rot. Bonds3

About 1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole

1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole (PubChem CID 66552989) has the molecular formula C20H14F2N2 and a molecular weight of 320.34 g/mol. Its IUPAC name is 1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole.

Molecular Properties

Compound Name1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole
PubChem CID66552989
Molecular FormulaC20H14F2N2
Molecular Weight320.34 g/mol
Exact Mass320.11
IUPAC Name1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole
SMILESFc1cc(-c2cn(Cc3ccccc3)c3ccccc23)cc(F)n1
InChIInChI=1S/C20H14F2N2/c21-19-10-15(11-20(22)23-19)17-13-24(12-14-6-2-1-3-7-14)18-9-5-4-8-16(17)18/h1-11,13H,12H2
InChIKeySAKKVNBWZOPLHV-UHFFFAOYSA-N
XLogP5.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.34
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole?
The IUPAC name of 1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole (CID 66552989) is 1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole.
What is the SMILES notation for 1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole?
The canonical SMILES for 1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole is Fc1cc(-c2cn(Cc3ccccc3)c3ccccc23)cc(F)n1.
What is the InChIKey of 1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole?
The InChIKey is SAKKVNBWZOPLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2/c21-19-10-15(11-20(22)23-19)17-13-24(12-14-6-2-1-3-7-14)18-9-5-4-8-16(17)18/h1-11,13H,12H2.
What are the key properties of 1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole?
1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole has a molecular weight of 320.34 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole is sourced from PubChem (CID 66552989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).