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

C27H35N3O3 — CID 156767236

IUPAC4-[1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid
SMILESCOc1ccccc1N1CCN(CCCCn2cc(CCCC(=O)O)c3ccccc32)CC1
InChIInChI=1S/C27H35N3O3/c1-33-26-13-5-4-12-25(26)29-19-17-28(18-20-29)15-6-7-16-30-21-22(9-8-14-27(31)32)23-10-2-3-11-24(23)30/h2-5,10-13,21H,6-9,14-20H2,1H3,(H,31,32)
InChIKeyYZCQTZCKJQJPLF-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.66
Rot. Bonds11

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

4-[1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid (PubChem CID 156767236) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-[1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid
PubChem CID156767236
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name4-[1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid
SMILESCOc1ccccc1N1CCN(CCCCn2cc(CCCC(=O)O)c3ccccc32)CC1
InChIInChI=1S/C27H35N3O3/c1-33-26-13-5-4-12-25(26)29-19-17-28(18-20-29)15-6-7-16-30-21-22(9-8-14-27(31)32)23-10-2-3-11-24(23)30/h2-5,10-13,21H,6-9,14-20H2,1H3,(H,31,32)
InChIKeyYZCQTZCKJQJPLF-UHFFFAOYSA-N
XLogP4.66
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid?
The IUPAC name of 4-[1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid (CID 156767236) is 4-[1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid is COc1ccccc1N1CCN(CCCCn2cc(CCCC(=O)O)c3ccccc32)CC1.
What is the InChIKey of 4-[1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid?
The InChIKey is YZCQTZCKJQJPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-33-26-13-5-4-12-25(26)29-19-17-28(18-20-29)15-6-7-16-30-21-22(9-8-14-27(31)32)23-10-2-3-11-24(23)30/h2-5,10-13,21H,6-9,14-20H2,1H3,(H,31,32).
What are the key properties of 4-[1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid?
4-[1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid has a molecular weight of 449.60 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 156767236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).