4-[1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid

C26H32ClN3O2 — CID 156767231

IUPAC4-[1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid
SMILESO=C(O)CCCc1cn(CCCCN2CCN(c3ccccc3Cl)CC2)c2ccccc12
InChIInChI=1S/C26H32ClN3O2/c27-23-10-2-4-12-25(23)29-18-16-28(17-19-29)14-5-6-15-30-20-21(8-7-13-26(31)32)22-9-1-3-11-24(22)30/h1-4,9-12,20H,5-8,13-19H2,(H,31,32)
InChIKeyMCZZODFVQRRXCY-UHFFFAOYSA-N
MW454.01 g/mol
LogP5.30
Rot. Bonds10

About 4-[1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid

4-[1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid (PubChem CID 156767231) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is 4-[1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid
PubChem CID156767231
Molecular FormulaC26H32ClN3O2
Molecular Weight454.01 g/mol
Exact Mass453.22
IUPAC Name4-[1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid
SMILESO=C(O)CCCc1cn(CCCCN2CCN(c3ccccc3Cl)CC2)c2ccccc12
InChIInChI=1S/C26H32ClN3O2/c27-23-10-2-4-12-25(23)29-18-16-28(17-19-29)14-5-6-15-30-20-21(8-7-13-26(31)32)22-9-1-3-11-24(22)30/h1-4,9-12,20H,5-8,13-19H2,(H,31,32)
InChIKeyMCZZODFVQRRXCY-UHFFFAOYSA-N
XLogP5.30
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.01
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid?
The IUPAC name of 4-[1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid (CID 156767231) is 4-[1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid is O=C(O)CCCc1cn(CCCCN2CCN(c3ccccc3Cl)CC2)c2ccccc12.
What is the InChIKey of 4-[1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid?
The InChIKey is MCZZODFVQRRXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c27-23-10-2-4-12-25(23)29-18-16-28(17-19-29)14-5-6-15-30-20-21(8-7-13-26(31)32)22-9-1-3-11-24(22)30/h1-4,9-12,20H,5-8,13-19H2,(H,31,32).
What are the key properties of 4-[1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid?
4-[1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid has a molecular weight of 454.01 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 156767231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).