2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethanamine

C23H19FN4O2S — CID 118382626

IUPAC2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethanamine
SMILESNCCc1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1
InChIInChI=1S/C23H19FN4O2S/c24-16-7-8-18-19(15-6-9-20-21(12-15)27-23(26-20)10-11-25)14-28(22(18)13-16)31(29,30)17-4-2-1-3-5-17/h1-9,12-14H,10-11,25H2,(H,26,27)
InChIKeyXQPUUNYTNLJSOP-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.06
Rot. Bonds5

About 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethanamine

2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethanamine (PubChem CID 118382626) has the molecular formula C23H19FN4O2S and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethanamine
PubChem CID118382626
Molecular FormulaC23H19FN4O2S
Molecular Weight434.50 g/mol
Exact Mass434.12
IUPAC Name2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethanamine
SMILESNCCc1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1
InChIInChI=1S/C23H19FN4O2S/c24-16-7-8-18-19(15-6-9-20-21(12-15)27-23(26-20)10-11-25)14-28(22(18)13-16)31(29,30)17-4-2-1-3-5-17/h1-9,12-14H,10-11,25H2,(H,26,27)
InChIKeyXQPUUNYTNLJSOP-UHFFFAOYSA-N
XLogP4.06
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethanamine?
The IUPAC name of 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethanamine (CID 118382626) is 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethanamine.
What is the SMILES notation for 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethanamine?
The canonical SMILES for 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethanamine is NCCc1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1.
What is the InChIKey of 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethanamine?
The InChIKey is XQPUUNYTNLJSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2S/c24-16-7-8-18-19(15-6-9-20-21(12-15)27-23(26-20)10-11-25)14-28(22(18)13-16)31(29,30)17-4-2-1-3-5-17/h1-9,12-14H,10-11,25H2,(H,26,27).
What are the key properties of 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethanamine?
2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethanamine has a molecular weight of 434.50 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-1H-benzimidazol-2-yl]ethanamine is sourced from PubChem (CID 118382626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).