3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C24H28N4O — CID 11464427

IUPAC3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCOc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIInChI=1S/C24H28N4O/c1-29-24-8-3-2-7-23(24)28-14-12-27(13-15-28)11-5-4-6-20-18-26-22-10-9-19(17-25)16-21(20)22/h2-3,7-10,16,18,26H,4-6,11-15H2,1H3
InChIKeyCIPDKOWUWNPALY-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.19
Rot. Bonds7

About 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 11464427) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID11464427
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCOc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIInChI=1S/C24H28N4O/c1-29-24-8-3-2-7-23(24)28-14-12-27(13-15-28)11-5-4-6-20-18-26-22-10-9-19(17-25)16-21(20)22/h2-3,7-10,16,18,26H,4-6,11-15H2,1H3
InChIKeyCIPDKOWUWNPALY-UHFFFAOYSA-N
XLogP4.19
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.19
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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Related Compounds

Donitriptan
CID 197706
5-Methoxy-3-{4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole
CID 9800737
N-(4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)acetamide
CID 10126724
3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(pyridin-4-yl)quinoline
CID 10150682
5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-(isoquinolin-6-yl)pyridine-2-carbonitrile
CID 23647570
4-Indolylamino-5-phenyl-3-pyridinecarbonitrile, 12d
CID 24865437
4-Indolylamino-5-phenyl-3-pyridinecarbonitrile, 12a
CID 24865438
4-Indolylamino-5-phenyl-3-pyridinecarbonitrile, 12c
CID 24865614
4-Indolylamino-5-phenyl-3-pyridinecarbonitrile, 12b
CID 24865615
2-{4-[3-Fluoro-2-(2-Methoxyphenyl)-1h-Indol-5-Yl] Piperidin-1-Yl}-N-Methylethanamine
CID 46867603
3-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}-1H-indole
CID 3504099
3-[4-(6-Methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-cyclohexyl]-1H-indole-5-carbonitrile
CID 9864943

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 11464427) is 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is COc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1.
What is the InChIKey of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is CIPDKOWUWNPALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-29-24-8-3-2-7-23(24)28-14-12-27(13-15-28)11-5-4-6-20-18-26-22-10-9-19(17-25)16-21(20)22/h2-3,7-10,16,18,26H,4-6,11-15H2,1H3.
What are the key properties of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 388.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 11464427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).