2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-5,6-difluoro-1H-benzimidazole

C15H17F2N3 — CID 43470893

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-5,6-difluoro-1H-benzimidazole
SMILESFc1cc2nc(C3CC4CCCCC4N3)[nH]c2cc1F
InChIInChI=1S/C15H17F2N3/c16-9-6-12-13(7-10(9)17)20-15(19-12)14-5-8-3-1-2-4-11(8)18-14/h6-8,11,14,18H,1-5H2,(H,19,20)
InChIKeyPJMABEZMASIQDX-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.43
Rot. Bonds1

About 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-5,6-difluoro-1H-benzimidazole

2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-5,6-difluoro-1H-benzimidazole (PubChem CID 43470893) has the molecular formula C15H17F2N3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-5,6-difluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-5,6-difluoro-1H-benzimidazole
PubChem CID43470893
Molecular FormulaC15H17F2N3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-5,6-difluoro-1H-benzimidazole
SMILESFc1cc2nc(C3CC4CCCCC4N3)[nH]c2cc1F
InChIInChI=1S/C15H17F2N3/c16-9-6-12-13(7-10(9)17)20-15(19-12)14-5-8-3-1-2-4-11(8)18-14/h6-8,11,14,18H,1-5H2,(H,19,20)
InChIKeyPJMABEZMASIQDX-UHFFFAOYSA-N
XLogP3.43
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-5,6-difluoro-1H-benzimidazole?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-5,6-difluoro-1H-benzimidazole (CID 43470893) is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-5,6-difluoro-1H-benzimidazole.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-5,6-difluoro-1H-benzimidazole?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-5,6-difluoro-1H-benzimidazole is Fc1cc2nc(C3CC4CCCCC4N3)[nH]c2cc1F.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-5,6-difluoro-1H-benzimidazole?
The InChIKey is PJMABEZMASIQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3/c16-9-6-12-13(7-10(9)17)20-15(19-12)14-5-8-3-1-2-4-11(8)18-14/h6-8,11,14,18H,1-5H2,(H,19,20).
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-5,6-difluoro-1H-benzimidazole?
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-5,6-difluoro-1H-benzimidazole has a molecular weight of 277.32 g/mol, XLogP of 3.43, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-5,6-difluoro-1H-benzimidazole is sourced from PubChem (CID 43470893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).