4-[1-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid

C27H34ClN3O2 — CID 156767234

IUPAC4-[1-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid
SMILESO=C(O)CCCc1cn(CCCCCN2CCN(c3ccccc3Cl)CC2)c2ccccc12
InChIInChI=1S/C27H34ClN3O2/c28-24-11-3-5-13-26(24)30-19-17-29(18-20-30)15-6-1-7-16-31-21-22(9-8-14-27(32)33)23-10-2-4-12-25(23)31/h2-5,10-13,21H,1,6-9,14-20H2,(H,32,33)
InChIKeySADGWXRWSBZIIA-UHFFFAOYSA-N
MW468.04 g/mol
LogP5.69
Rot. Bonds11

About 4-[1-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid

4-[1-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid (PubChem CID 156767234) has the molecular formula C27H34ClN3O2 and a molecular weight of 468.04 g/mol. Its IUPAC name is 4-[1-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid
PubChem CID156767234
Molecular FormulaC27H34ClN3O2
Molecular Weight468.04 g/mol
Exact Mass467.23
IUPAC Name4-[1-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid
SMILESO=C(O)CCCc1cn(CCCCCN2CCN(c3ccccc3Cl)CC2)c2ccccc12
InChIInChI=1S/C27H34ClN3O2/c28-24-11-3-5-13-26(24)30-19-17-29(18-20-30)15-6-1-7-16-31-21-22(9-8-14-27(32)33)23-10-2-4-12-25(23)31/h2-5,10-13,21H,1,6-9,14-20H2,(H,32,33)
InChIKeySADGWXRWSBZIIA-UHFFFAOYSA-N
XLogP5.69
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.04
LogP ≤ 55.69
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-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid?
The IUPAC name of 4-[1-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid (CID 156767234) is 4-[1-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid is O=C(O)CCCc1cn(CCCCCN2CCN(c3ccccc3Cl)CC2)c2ccccc12.
What is the InChIKey of 4-[1-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid?
The InChIKey is SADGWXRWSBZIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O2/c28-24-11-3-5-13-26(24)30-19-17-29(18-20-30)15-6-1-7-16-31-21-22(9-8-14-27(32)33)23-10-2-4-12-25(23)31/h2-5,10-13,21H,1,6-9,14-20H2,(H,32,33).
What are the key properties of 4-[1-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid?
4-[1-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid has a molecular weight of 468.04 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 156767234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).