3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C25H26N4O — CID 11420033

IUPAC3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5occc5c4)CC3)c2c1
InChIInChI=1S/C25H26N4O/c26-17-19-4-6-24-23(15-19)21(18-27-24)3-1-2-9-28-10-12-29(13-11-28)22-5-7-25-20(16-22)8-14-30-25/h4-8,14-16,18,27H,1-3,9-13H2
InChIKeyNHTRRMAECKCPFH-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.93
Rot. Bonds6

About 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 11420033) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID11420033
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5occc5c4)CC3)c2c1
InChIInChI=1S/C25H26N4O/c26-17-19-4-6-24-23(15-19)21(18-27-24)3-1-2-9-28-10-12-29(13-11-28)22-5-7-25-20(16-22)8-14-30-25/h4-8,14-16,18,27H,1-3,9-13H2
InChIKeyNHTRRMAECKCPFH-UHFFFAOYSA-N
XLogP4.93
TPSA59.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 11420033) is 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5occc5c4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is NHTRRMAECKCPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c26-17-19-4-6-24-23(15-19)21(18-27-24)3-1-2-9-28-10-12-29(13-11-28)22-5-7-25-20(16-22)8-14-30-25/h4-8,14-16,18,27H,1-3,9-13H2.
What are the key properties of 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 398.51 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 11420033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).