5-[5-[(4-ethylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile

C30H30N6O — CID 45485748

IUPAC5-[5-[(4-ethylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
SMILESCCN1CCN(Cc2ccc3oc(-c4cncc(C#N)c4Nc4ccc5[nH]ccc5c4C)cc3c2)CC1
InChIInChI=1S/C30H30N6O/c1-3-35-10-12-36(13-11-35)19-21-4-7-28-22(14-21)15-29(37-28)25-18-32-17-23(16-31)30(25)34-26-5-6-27-24(20(26)2)8-9-33-27/h4-9,14-15,17-18,33H,3,10-13,19H2,1-2H3,(H,32,34)
InChIKeyGXRHJQDLOAPBIK-UHFFFAOYSA-N
MW490.61 g/mol
LogP6.04
Rot. Bonds6

About 5-[5-[(4-ethylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile

5-[5-[(4-ethylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (PubChem CID 45485748) has the molecular formula C30H30N6O and a molecular weight of 490.61 g/mol. Its IUPAC name is 5-[5-[(4-ethylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[(4-ethylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
PubChem CID45485748
Molecular FormulaC30H30N6O
Molecular Weight490.61 g/mol
Exact Mass490.25
IUPAC Name5-[5-[(4-ethylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
SMILESCCN1CCN(Cc2ccc3oc(-c4cncc(C#N)c4Nc4ccc5[nH]ccc5c4C)cc3c2)CC1
InChIInChI=1S/C30H30N6O/c1-3-35-10-12-36(13-11-35)19-21-4-7-28-22(14-21)15-29(37-28)25-18-32-17-23(16-31)30(25)34-26-5-6-27-24(20(26)2)8-9-33-27/h4-9,14-15,17-18,33H,3,10-13,19H2,1-2H3,(H,32,34)
InChIKeyGXRHJQDLOAPBIK-UHFFFAOYSA-N
XLogP6.04
TPSA84.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-ethylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(4-ethylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (CID 45485748) is 5-[5-[(4-ethylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(4-ethylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(4-ethylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is CCN1CCN(Cc2ccc3oc(-c4cncc(C#N)c4Nc4ccc5[nH]ccc5c4C)cc3c2)CC1.
What is the InChIKey of 5-[5-[(4-ethylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The InChIKey is GXRHJQDLOAPBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O/c1-3-35-10-12-36(13-11-35)19-21-4-7-28-22(14-21)15-29(37-28)25-18-32-17-23(16-31)30(25)34-26-5-6-27-24(20(26)2)8-9-33-27/h4-9,14-15,17-18,33H,3,10-13,19H2,1-2H3,(H,32,34).
What are the key properties of 5-[5-[(4-ethylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
5-[5-[(4-ethylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile has a molecular weight of 490.61 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-ethylpiperazin-1-yl)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 45485748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).