1-(4-fluorophenyl)-1-[3-[1H-indol-3-ylmethyl(methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile

C28H26FN3O — CID 72793681

IUPAC1-(4-fluorophenyl)-1-[3-[1H-indol-3-ylmethyl(methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
SMILESCN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H26FN3O/c1-32(18-22-17-31-27-6-3-2-5-25(22)27)14-4-13-28(23-8-10-24(29)11-9-23)26-12-7-20(16-30)15-21(26)19-33-28/h2-3,5-12,15,17,31H,4,13-14,18-19H2,1H3
InChIKeyIFNVQDLRTIRQNZ-UHFFFAOYSA-N
MW439.53 g/mol
LogP5.86
Rot. Bonds7

About 1-(4-fluorophenyl)-1-[3-[1H-indol-3-ylmethyl(methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile

1-(4-fluorophenyl)-1-[3-[1H-indol-3-ylmethyl(methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile (PubChem CID 72793681) has the molecular formula C28H26FN3O and a molecular weight of 439.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[3-[1H-indol-3-ylmethyl(methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[3-[1H-indol-3-ylmethyl(methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
PubChem CID72793681
Molecular FormulaC28H26FN3O
Molecular Weight439.53 g/mol
Exact Mass439.21
IUPAC Name1-(4-fluorophenyl)-1-[3-[1H-indol-3-ylmethyl(methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
SMILESCN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H26FN3O/c1-32(18-22-17-31-27-6-3-2-5-25(22)27)14-4-13-28(23-8-10-24(29)11-9-23)26-12-7-20(16-30)15-21(26)19-33-28/h2-3,5-12,15,17,31H,4,13-14,18-19H2,1H3
InChIKeyIFNVQDLRTIRQNZ-UHFFFAOYSA-N
XLogP5.86
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[3-[1H-indol-3-ylmethyl(methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-1-[3-[1H-indol-3-ylmethyl(methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile (CID 72793681) is 1-(4-fluorophenyl)-1-[3-[1H-indol-3-ylmethyl(methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[3-[1H-indol-3-ylmethyl(methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-1-[3-[1H-indol-3-ylmethyl(methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile is CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-(4-fluorophenyl)-1-[3-[1H-indol-3-ylmethyl(methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?
The InChIKey is IFNVQDLRTIRQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O/c1-32(18-22-17-31-27-6-3-2-5-25(22)27)14-4-13-28(23-8-10-24(29)11-9-23)26-12-7-20(16-30)15-21(26)19-33-28/h2-3,5-12,15,17,31H,4,13-14,18-19H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-1-[3-[1H-indol-3-ylmethyl(methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?
1-(4-fluorophenyl)-1-[3-[1H-indol-3-ylmethyl(methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile has a molecular weight of 439.53 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[3-[1H-indol-3-ylmethyl(methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 72793681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).