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

C23H26N4 — CID 11279810

IUPAC3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1
InChIInChI=1S/C23H26N4/c24-17-19-9-10-23-22(16-19)20(18-25-23)6-4-5-11-26-12-14-27(15-13-26)21-7-2-1-3-8-21/h1-3,7-10,16,18,25H,4-6,11-15H2
InChIKeyNMONVBAPWMEOIO-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.18
Rot. Bonds6

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

3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carbonitrile (PubChem CID 11279810) has the molecular formula C23H26N4 and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carbonitrile
PubChem CID11279810
Molecular FormulaC23H26N4
Molecular Weight358.49 g/mol
Exact Mass358.22
IUPAC Name3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1
InChIInChI=1S/C23H26N4/c24-17-19-9-10-23-22(16-19)20(18-25-23)6-4-5-11-26-12-14-27(15-13-26)21-7-2-1-3-8-21/h1-3,7-10,16,18,25H,4-6,11-15H2
InChIKeyNMONVBAPWMEOIO-UHFFFAOYSA-N
XLogP4.18
TPSA46.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Skatole
CID 6736
Tryptamine
CID 1150
N,N-Dimethyltryptamine
CID 6089
3,3'-Diindolylmethane
CID 3071
Gramine
CID 6890
Beta-Carboline
CID 64961
(+-)-alpha-Methyltryptamine
CID 9287
Methyltryptamine
CID 6088
Tetrahydro-beta-carboline
CID 107838
Indalpine
CID 44668
Alpha-Ethyltryptamine
CID 8367
Latrepirdine
CID 197033

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carbonitrile (CID 11279810) is 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1.
What is the InChIKey of 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carbonitrile?
The InChIKey is NMONVBAPWMEOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4/c24-17-19-9-10-23-22(16-19)20(18-25-23)6-4-5-11-26-12-14-27(15-13-26)21-7-2-1-3-8-21/h1-3,7-10,16,18,25H,4-6,11-15H2.
What are the key properties of 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carbonitrile?
3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carbonitrile has a molecular weight of 358.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 11279810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).