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

C24H26F3N3O2 — CID 19936436

IUPAC3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1
InChIInChI=1S/C24H26F3N3O2/c25-24(26,27)19-5-3-6-20(15-19)30-12-10-29(11-13-30)9-2-1-4-18-16-28-22-8-7-17(23(31)32)14-21(18)22/h3,5-8,14-16,28H,1-2,4,9-13H2,(H,31,32)
InChIKeyYUXWXUZMMNZWEC-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.03
Rot. Bonds7

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

3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (PubChem CID 19936436) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
PubChem CID19936436
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1
InChIInChI=1S/C24H26F3N3O2/c25-24(26,27)19-5-3-6-20(15-19)30-12-10-29(11-13-30)9-2-1-4-18-16-28-22-8-7-17(23(31)32)14-21(18)22/h3,5-8,14-16,28H,1-2,4,9-13H2,(H,31,32)
InChIKeyYUXWXUZMMNZWEC-UHFFFAOYSA-N
XLogP5.03
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1H-indole-5-carboxylate
CID 2737635
Carmoxirole
CID 57364
9H-Pyrido(3,4-b)indole-3-carboxylic acid
CID 173262
1H-Indole-5-Carboxylic Acid
CID 74280
2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 729801
3-methyl-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 2791194
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
2-(1H-Indol-3-yl)-4-oxo-4-phenylbutanoic acid
CID 235453
3-Substituted indolin-2-one 11b
CID 5329139
(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-carboxylic acid
CID 23644715
3-{4-[4-(4-Hydroxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 11429291
5-Carboxytryptamine
CID 19605739

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (CID 19936436) is 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The InChIKey is YUXWXUZMMNZWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c25-24(26,27)19-5-3-6-20(15-19)30-12-10-29(11-13-30)9-2-1-4-18-16-28-22-8-7-17(23(31)32)14-21(18)22/h3,5-8,14-16,28H,1-2,4,9-13H2,(H,31,32).
What are the key properties of 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid has a molecular weight of 445.49 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 19936436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).