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

C23H26FN3O2 — CID 19936432

IUPAC3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4cccc(F)c4)CC3)c2c1
InChIInChI=1S/C23H26FN3O2/c24-19-5-3-6-20(15-19)27-12-10-26(11-13-27)9-2-1-4-18-16-25-22-8-7-17(23(28)29)14-21(18)22/h3,5-8,14-16,25H,1-2,4,9-13H2,(H,28,29)
InChIKeyLPRORZPWOYNDRG-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.15
Rot. Bonds7

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

3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (PubChem CID 19936432) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
PubChem CID19936432
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4cccc(F)c4)CC3)c2c1
InChIInChI=1S/C23H26FN3O2/c24-19-5-3-6-20(15-19)27-12-10-26(11-13-27)9-2-1-4-18-16-25-22-8-7-17(23(28)29)14-21(18)22/h3,5-8,14-16,25H,1-2,4,9-13H2,(H,28,29)
InChIKeyLPRORZPWOYNDRG-UHFFFAOYSA-N
XLogP4.15
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1H-indole-5-carboxylate
CID 2737635
Carmoxirole
CID 57364
5-Carboxamidotryptamine maleate
CID 11709509
9H-Pyrido(3,4-b)indole-3-carboxylic acid
CID 173262
1H-Indole-7-carboxylic acid
CID 74281
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
Chromopyrrolic acid
CID 11326613
N,N-Dipropyl-5-carboxamidotryptamine maleate
CID 10158019
2-(1H-Indol-3-yl)-4-oxo-4-phenylbutanoic acid
CID 235453

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (CID 19936432) is 3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4cccc(F)c4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The InChIKey is LPRORZPWOYNDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c24-19-5-3-6-20(15-19)27-12-10-26(11-13-27)9-2-1-4-18-16-25-22-8-7-17(23(28)29)14-21(18)22/h3,5-8,14-16,25H,1-2,4,9-13H2,(H,28,29).
What are the key properties of 3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid has a molecular weight of 395.48 g/mol, XLogP of 4.15, 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-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 19936432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).