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

C28H37N3O3 — CID 156767239

IUPAC4-[1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid
SMILESCOc1ccccc1N1CCN(CCCCCn2cc(CCCC(=O)O)c3ccccc32)CC1
InChIInChI=1S/C28H37N3O3/c1-34-27-14-6-5-13-26(27)30-20-18-29(19-21-30)16-7-2-8-17-31-22-23(10-9-15-28(32)33)24-11-3-4-12-25(24)31/h3-6,11-14,22H,2,7-10,15-21H2,1H3,(H,32,33)
InChIKeyCOCNNTPCKDDPMD-UHFFFAOYSA-N
MW463.62 g/mol
LogP5.05
Rot. Bonds12

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

4-[1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid (PubChem CID 156767239) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 4-[1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid
PubChem CID156767239
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name4-[1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid
SMILESCOc1ccccc1N1CCN(CCCCCn2cc(CCCC(=O)O)c3ccccc32)CC1
InChIInChI=1S/C28H37N3O3/c1-34-27-14-6-5-13-26(27)30-20-18-29(19-21-30)16-7-2-8-17-31-22-23(10-9-15-28(32)33)24-11-3-4-12-25(24)31/h3-6,11-14,22H,2,7-10,15-21H2,1H3,(H,32,33)
InChIKeyCOCNNTPCKDDPMD-UHFFFAOYSA-N
XLogP5.05
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid?
The IUPAC name of 4-[1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid (CID 156767239) is 4-[1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid is COc1ccccc1N1CCN(CCCCCn2cc(CCCC(=O)O)c3ccccc32)CC1.
What is the InChIKey of 4-[1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid?
The InChIKey is COCNNTPCKDDPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-34-27-14-6-5-13-26(27)30-20-18-29(19-21-30)16-7-2-8-17-31-22-23(10-9-15-28(32)33)24-11-3-4-12-25(24)31/h3-6,11-14,22H,2,7-10,15-21H2,1H3,(H,32,33).
What are the key properties of 4-[1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid?
4-[1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid has a molecular weight of 463.62 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 156767239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).