1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]indole-6-carbonitrile

C25H28N4O — CID 141136986

IUPAC1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]indole-6-carbonitrile
SMILESN#Cc1ccc2ccn(CCCCN3CCN(c4ccc5c(c4)CCO5)CC3)c2c1
InChIInChI=1S/C25H28N4O/c26-19-20-3-4-21-7-11-29(24(21)17-20)10-2-1-9-27-12-14-28(15-13-27)23-5-6-25-22(18-23)8-16-30-25/h3-7,11,17-18H,1-2,8-10,12-16H2
InChIKeyFLMBKYBKPCFNSJ-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.05
Rot. Bonds6

About 1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]indole-6-carbonitrile

1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]indole-6-carbonitrile (PubChem CID 141136986) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]indole-6-carbonitrile
PubChem CID141136986
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]indole-6-carbonitrile
SMILESN#Cc1ccc2ccn(CCCCN3CCN(c4ccc5c(c4)CCO5)CC3)c2c1
InChIInChI=1S/C25H28N4O/c26-19-20-3-4-21-7-11-29(24(21)17-20)10-2-1-9-27-12-14-28(15-13-27)23-5-6-25-22(18-23)8-16-30-25/h3-7,11,17-18H,1-2,8-10,12-16H2
InChIKeyFLMBKYBKPCFNSJ-UHFFFAOYSA-N
XLogP4.05
TPSA44.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]indole-6-carbonitrile?
The IUPAC name of 1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]indole-6-carbonitrile (CID 141136986) is 1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]indole-6-carbonitrile.
What is the SMILES notation for 1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]indole-6-carbonitrile?
The canonical SMILES for 1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]indole-6-carbonitrile is N#Cc1ccc2ccn(CCCCN3CCN(c4ccc5c(c4)CCO5)CC3)c2c1.
What is the InChIKey of 1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]indole-6-carbonitrile?
The InChIKey is FLMBKYBKPCFNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c26-19-20-3-4-21-7-11-29(24(21)17-20)10-2-1-9-27-12-14-28(15-13-27)23-5-6-25-22(18-23)8-16-30-25/h3-7,11,17-18H,1-2,8-10,12-16H2.
What are the key properties of 1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]indole-6-carbonitrile?
1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]indole-6-carbonitrile has a molecular weight of 400.53 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]indole-6-carbonitrile is sourced from PubChem (CID 141136986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).