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

C24H25N5O — CID 11751791

IUPAC3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(O)c(C#N)c4)CC3)c2c1
InChIInChI=1S/C24H25N5O/c25-15-18-4-6-23-22(13-18)19(17-27-23)3-1-2-8-28-9-11-29(12-10-28)21-5-7-24(30)20(14-21)16-26/h4-7,13-14,17,27,30H,1-3,8-12H2
InChIKeyVUPDCEKJOFIAMS-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.76
Rot. Bonds6

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

3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 11751791) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID11751791
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(O)c(C#N)c4)CC3)c2c1
InChIInChI=1S/C24H25N5O/c25-15-18-4-6-23-22(13-18)19(17-27-23)3-1-2-8-28-9-11-29(12-10-28)21-5-7-24(30)20(14-21)16-26/h4-7,13-14,17,27,30H,1-3,8-12H2
InChIKeyVUPDCEKJOFIAMS-UHFFFAOYSA-N
XLogP3.76
TPSA90.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936443
3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 10293352
3-[4-[4-(2,4-dihydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 57229461
3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 141055672
3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride
CID 141371465
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfuric acid
CID 73389306
3-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 118190937
3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile
CID 118190898
3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
CID 118499056
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride
CID 11464426
5-[4-[2-(5-cyano-1H-indol-3-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
CID 58656079
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide
CID 10163876

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 11751791) is 3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(O)c(C#N)c4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is VUPDCEKJOFIAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c25-15-18-4-6-23-22(13-18)19(17-27-23)3-1-2-8-28-9-11-29(12-10-28)21-5-7-24(30)20(14-21)16-26/h4-7,13-14,17,27,30H,1-3,8-12H2.
What are the key properties of 3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 399.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 11751791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).