[3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] acetate

C25H31N3O3 — CID 11486994

IUPAC[3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] acetate
SMILESCOc1ccc(N2CCN(CCCCc3c[nH]c4ccc(OC(C)=O)cc34)CC2)cc1
InChIInChI=1S/C25H31N3O3/c1-19(29)31-23-10-11-25-24(17-23)20(18-26-25)5-3-4-12-27-13-15-28(16-14-27)21-6-8-22(30-2)9-7-21/h6-11,17-18,26H,3-5,12-16H2,1-2H3
InChIKeySPDSMYRGVAEZCP-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.25
Rot. Bonds8

About [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] acetate

[3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] acetate (PubChem CID 11486994) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] acetate.

Molecular Properties

Compound Name[3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] acetate
PubChem CID11486994
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name[3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] acetate
SMILESCOc1ccc(N2CCN(CCCCc3c[nH]c4ccc(OC(C)=O)cc34)CC2)cc1
InChIInChI=1S/C25H31N3O3/c1-19(29)31-23-10-11-25-24(17-23)20(18-26-25)5-3-4-12-27-13-15-28(16-14-27)21-6-8-22(30-2)9-7-21/h6-11,17-18,26H,3-5,12-16H2,1-2H3
InChIKeySPDSMYRGVAEZCP-UHFFFAOYSA-N
XLogP4.25
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] acetate?
The IUPAC name of [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] acetate (CID 11486994) is [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] acetate.
What is the SMILES notation for [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] acetate?
The canonical SMILES for [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] acetate is COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(OC(C)=O)cc34)CC2)cc1.
What is the InChIKey of [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] acetate?
The InChIKey is SPDSMYRGVAEZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-19(29)31-23-10-11-25-24(17-23)20(18-26-25)5-3-4-12-27-13-15-28(16-14-27)21-6-8-22(30-2)9-7-21/h6-11,17-18,26H,3-5,12-16H2,1-2H3.
What are the key properties of [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] acetate?
[3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] acetate has a molecular weight of 421.54 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] acetate is sourced from PubChem (CID 11486994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).