3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid

C24H26N4O2 — CID 19936443

IUPAC3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESN#Cc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)cc1
InChIInChI=1S/C24H26N4O2/c25-16-18-4-7-21(8-5-18)28-13-11-27(12-14-28)10-2-1-3-20-17-26-23-9-6-19(24(29)30)15-22(20)23/h4-9,15,17,26H,1-3,10-14H2,(H,29,30)
InChIKeyDBBFIPAJXPITFZ-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.88
Rot. Bonds7

About 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid

3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (PubChem CID 19936443) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
PubChem CID19936443
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESN#Cc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)cc1
InChIInChI=1S/C24H26N4O2/c25-16-18-4-7-21(8-5-18)28-13-11-27(12-14-28)10-2-1-3-20-17-26-23-9-6-19(24(29)30)15-22(20)23/h4-9,15,17,26H,1-3,10-14H2,(H,29,30)
InChIKeyDBBFIPAJXPITFZ-UHFFFAOYSA-N
XLogP3.88
TPSA83.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.88
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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Related Compounds

3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936429
3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 11751791
3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 163196365
3-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide
CID 57302731
3-(3-piperazin-1-ylpropyl)-1H-indole-5-carboxylic acid
CID 83947210
methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate
CID 19936446
3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 10293352
3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile
CID 118190898
3-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 118190937
3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride
CID 141371465
3-[4-[4-(2,4-dihydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 57229461
3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 166631374

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (CID 19936443) is 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is N#Cc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)cc1.
What is the InChIKey of 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The InChIKey is DBBFIPAJXPITFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c25-16-18-4-7-21(8-5-18)28-13-11-27(12-14-28)10-2-1-3-20-17-26-23-9-6-19(24(29)30)15-22(20)23/h4-9,15,17,26H,1-3,10-14H2,(H,29,30).
What are the key properties of 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid has a molecular weight of 402.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 19936443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).