3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole

C24H26FN3O — CID 19438882

IUPAC3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
SMILESFc1ccc2[nH]cc(CCCCN3CCN(c4ccc5occc5c4)CC3)c2c1
InChIInChI=1S/C24H26FN3O/c25-20-4-6-23-22(16-20)19(17-26-23)3-1-2-9-27-10-12-28(13-11-27)21-5-7-24-18(15-21)8-14-29-24/h4-8,14-17,26H,1-3,9-13H2
InChIKeyFYBWQOUVFNWYIZ-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.20
Rot. Bonds6

About 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole

3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole (PubChem CID 19438882) has the molecular formula C24H26FN3O and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole.

Molecular Properties

Compound Name3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
PubChem CID19438882
Molecular FormulaC24H26FN3O
Molecular Weight391.49 g/mol
Exact Mass391.21
IUPAC Name3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
SMILESFc1ccc2[nH]cc(CCCCN3CCN(c4ccc5occc5c4)CC3)c2c1
InChIInChI=1S/C24H26FN3O/c25-20-4-6-23-22(16-20)19(17-26-23)3-1-2-9-27-10-12-28(13-11-27)21-5-7-24-18(15-21)8-14-29-24/h4-8,14-17,26H,1-3,9-13H2
InChIKeyFYBWQOUVFNWYIZ-UHFFFAOYSA-N
XLogP5.20
TPSA35.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
The IUPAC name of 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole (CID 19438882) is 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole.
What is the SMILES notation for 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
The canonical SMILES for 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole is Fc1ccc2[nH]cc(CCCCN3CCN(c4ccc5occc5c4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
The InChIKey is FYBWQOUVFNWYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O/c25-20-4-6-23-22(16-20)19(17-26-23)3-1-2-9-27-10-12-28(13-11-27)21-5-7-24-18(15-21)8-14-29-24/h4-8,14-17,26H,1-3,9-13H2.
What are the key properties of 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole has a molecular weight of 391.49 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole is sourced from PubChem (CID 19438882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).