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

C23H27N3O2 — CID 11280358

IUPAC3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1
InChIInChI=1S/C23H27N3O2/c27-23(28)18-9-10-22-21(16-18)19(17-24-22)6-4-5-11-25-12-14-26(15-13-25)20-7-2-1-3-8-20/h1-3,7-10,16-17,24H,4-6,11-15H2,(H,27,28)
InChIKeyXWAGQFOILGMJLI-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.01
Rot. Bonds7

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

3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylic acid (PubChem CID 11280358) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylic acid
PubChem CID11280358
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1
InChIInChI=1S/C23H27N3O2/c27-23(28)18-9-10-22-21(16-18)19(17-24-22)6-4-5-11-25-12-14-26(15-13-25)20-7-2-1-3-8-20/h1-3,7-10,16-17,24H,4-6,11-15H2,(H,27,28)
InChIKeyXWAGQFOILGMJLI-UHFFFAOYSA-N
XLogP4.01
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.01
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-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylic acid (CID 11280358) is 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1.
What is the InChIKey of 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylic acid?
The InChIKey is XWAGQFOILGMJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c27-23(28)18-9-10-22-21(16-18)19(17-24-22)6-4-5-11-25-12-14-26(15-13-25)20-7-2-1-3-8-20/h1-3,7-10,16-17,24H,4-6,11-15H2,(H,27,28).
What are the key properties of 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylic acid?
3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylic acid has a molecular weight of 377.49 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 11280358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).