3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid

C23H25F2N3O2 — CID 54414510

IUPAC3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(F)cc4F)CC3)c2c1
InChIInChI=1S/C23H25F2N3O2/c24-18-5-7-22(20(25)14-18)28-11-9-27(10-12-28)8-2-1-3-17-15-26-21-6-4-16(23(29)30)13-19(17)21/h4-7,13-15,26H,1-3,8-12H2,(H,29,30)
InChIKeyVWLKKCNCRLBTRT-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.29
Rot. Bonds7

About 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid

3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (PubChem CID 54414510) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
PubChem CID54414510
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(F)cc4F)CC3)c2c1
InChIInChI=1S/C23H25F2N3O2/c24-18-5-7-22(20(25)14-18)28-11-9-27(10-12-28)8-2-1-3-17-15-26-21-6-4-16(23(29)30)13-19(17)21/h4-7,13-15,26H,1-3,8-12H2,(H,29,30)
InChIKeyVWLKKCNCRLBTRT-UHFFFAOYSA-N
XLogP4.29
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (CID 54414510) is 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(F)cc4F)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The InChIKey is VWLKKCNCRLBTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c24-18-5-7-22(20(25)14-18)28-11-9-27(10-12-28)8-2-1-3-17-15-26-21-6-4-16(23(29)30)13-19(17)21/h4-7,13-15,26H,1-3,8-12H2,(H,29,30).
What are the key properties of 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid has a molecular weight of 413.47 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 54414510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).