4-[3-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperazin-1-yl]propoxy]benzoic acid

C27H35N3O5 — CID 174440412

IUPAC4-[3-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperazin-1-yl]propoxy]benzoic acid
SMILESCOCCOCCn1cc(N2CCN(CCCOc3ccc(C(=O)O)cc3)CC2)c2ccccc21
InChIInChI=1S/C27H35N3O5/c1-33-19-20-34-18-16-30-21-26(24-5-2-3-6-25(24)30)29-14-12-28(13-15-29)11-4-17-35-23-9-7-22(8-10-23)27(31)32/h2-3,5-10,21H,4,11-20H2,1H3,(H,31,32)
InChIKeyCGIZHVGOSWGOQK-UHFFFAOYSA-N
MW481.59 g/mol
LogP3.59
Rot. Bonds13

About 4-[3-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperazin-1-yl]propoxy]benzoic acid

4-[3-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperazin-1-yl]propoxy]benzoic acid (PubChem CID 174440412) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is 4-[3-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperazin-1-yl]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperazin-1-yl]propoxy]benzoic acid
PubChem CID174440412
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name4-[3-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperazin-1-yl]propoxy]benzoic acid
SMILESCOCCOCCn1cc(N2CCN(CCCOc3ccc(C(=O)O)cc3)CC2)c2ccccc21
InChIInChI=1S/C27H35N3O5/c1-33-19-20-34-18-16-30-21-26(24-5-2-3-6-25(24)30)29-14-12-28(13-15-29)11-4-17-35-23-9-7-22(8-10-23)27(31)32/h2-3,5-10,21H,4,11-20H2,1H3,(H,31,32)
InChIKeyCGIZHVGOSWGOQK-UHFFFAOYSA-N
XLogP3.59
TPSA76.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperazin-1-yl]propoxy]benzoic acid?
The IUPAC name of 4-[3-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperazin-1-yl]propoxy]benzoic acid (CID 174440412) is 4-[3-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperazin-1-yl]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperazin-1-yl]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperazin-1-yl]propoxy]benzoic acid is COCCOCCn1cc(N2CCN(CCCOc3ccc(C(=O)O)cc3)CC2)c2ccccc21.
What is the InChIKey of 4-[3-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperazin-1-yl]propoxy]benzoic acid?
The InChIKey is CGIZHVGOSWGOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-33-19-20-34-18-16-30-21-26(24-5-2-3-6-25(24)30)29-14-12-28(13-15-29)11-4-17-35-23-9-7-22(8-10-23)27(31)32/h2-3,5-10,21H,4,11-20H2,1H3,(H,31,32).
What are the key properties of 4-[3-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperazin-1-yl]propoxy]benzoic acid?
4-[3-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperazin-1-yl]propoxy]benzoic acid has a molecular weight of 481.59 g/mol, XLogP of 3.59, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperazin-1-yl]propoxy]benzoic acid is sourced from PubChem (CID 174440412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).