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

C24H29ClN4O — CID 11464426

IUPAC3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1.Cl
InChIInChI=1S/C24H28N4O.ClH/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;1H
InChIKeyKWPXQCOGCFIFDP-UHFFFAOYSA-N
MW424.98 g/mol
LogP4.61
Rot. Bonds7

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

3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride (PubChem CID 11464426) has the molecular formula C24H29ClN4O and a molecular weight of 424.98 g/mol. Its IUPAC name is 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride
PubChem CID11464426
Molecular FormulaC24H29ClN4O
Molecular Weight424.98 g/mol
Exact Mass424.20
IUPAC Name3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1.Cl
InChIInChI=1S/C24H28N4O.ClH/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;1H
InChIKeyKWPXQCOGCFIFDP-UHFFFAOYSA-N
XLogP4.61
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 54.61
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

3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 10293352
3-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 90468782
3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 172554455
3-[4-[4-(2,4-dihydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 57229461
4-[4-(5-cyano-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide
CID 90771440
1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
CID 18675609
3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 11751791
3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-fluoro-1H-indole
CID 177378521
3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 141055672
3-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 118190937
3-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
CID 58656074
3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole
CID 10113204

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride?
The IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride (CID 11464426) is 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride.
What is the SMILES notation for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride?
The canonical SMILES for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride is COc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1.Cl.
What is the InChIKey of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride?
The InChIKey is KWPXQCOGCFIFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O.ClH/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;1H.
What are the key properties of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride?
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride has a molecular weight of 424.98 g/mol, XLogP of 4.61, 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;hydrochloride is sourced from PubChem (CID 11464426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).