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

C23H26FN3O2 — CID 11293380

IUPAC3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
SMILESFc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1
InChIInChI=1S/C23H26FN3O2/c24-18-4-6-21-20(13-18)17(15-25-21)3-1-2-8-26-9-11-27(12-10-26)19-5-7-22-23(14-19)29-16-28-22/h4-7,13-15,25H,1-3,8-12,16H2
InChIKeyAMIPACMJPDEFPD-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.18
Rot. Bonds6

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

3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole (PubChem CID 11293380) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole.

Molecular Properties

Compound Name3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
PubChem CID11293380
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
SMILESFc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1
InChIInChI=1S/C23H26FN3O2/c24-18-4-6-21-20(13-18)17(15-25-21)3-1-2-8-26-9-11-27(12-10-26)19-5-7-22-23(14-19)29-16-28-22/h4-7,13-15,25H,1-3,8-12,16H2
InChIKeyAMIPACMJPDEFPD-UHFFFAOYSA-N
XLogP4.18
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
The IUPAC name of 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole (CID 11293380) is 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole.
What is the SMILES notation for 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
The canonical SMILES for 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole is Fc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
The InChIKey is AMIPACMJPDEFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c24-18-4-6-21-20(13-18)17(15-25-21)3-1-2-8-26-9-11-27(12-10-26)19-5-7-22-23(14-19)29-16-28-22/h4-7,13-15,25H,1-3,8-12,16H2.
What are the key properties of 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole has a molecular weight of 395.48 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole is sourced from PubChem (CID 11293380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).