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

C23H26N4O — CID 11374697

IUPAC3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(O)cc4)CC3)c2c1
InChIInChI=1S/C23H26N4O/c24-16-18-4-9-23-22(15-18)19(17-25-23)3-1-2-10-26-11-13-27(14-12-26)20-5-7-21(28)8-6-20/h4-9,15,17,25,28H,1-3,10-14H2
InChIKeyCSGIPYRFITVHEP-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.89
Rot. Bonds6

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

3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 11374697) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID11374697
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(O)cc4)CC3)c2c1
InChIInChI=1S/C23H26N4O/c24-16-18-4-9-23-22(15-18)19(17-25-23)3-1-2-10-26-11-13-27(14-12-26)20-5-7-21(28)8-6-20/h4-9,15,17,25,28H,1-3,10-14H2
InChIKeyCSGIPYRFITVHEP-UHFFFAOYSA-N
XLogP3.89
TPSA66.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
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-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 11374697) is 3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(O)cc4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is CSGIPYRFITVHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c24-16-18-4-9-23-22(15-18)19(17-25-23)3-1-2-10-26-11-13-27(14-12-26)20-5-7-21(28)8-6-20/h4-9,15,17,25,28H,1-3,10-14H2.
What are the key properties of 3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 374.49 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 11374697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).