3-[3-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

C25H29FN6 — CID 10526736

IUPAC3-[3-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESFc1ccccc1CCN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIInChI=1S/C25H29FN6/c26-24-6-2-1-4-20(24)9-11-31-14-12-30(13-15-31)10-3-5-21-17-27-25-8-7-22(16-23(21)25)32-18-28-29-19-32/h1-2,4,6-8,16-19,27H,3,5,9-15H2
InChIKeyVBCXFKKLWRPZRO-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.68
Rot. Bonds8

About 3-[3-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

3-[3-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 10526736) has the molecular formula C25H29FN6 and a molecular weight of 432.55 g/mol. Its IUPAC name is 3-[3-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[3-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID10526736
Molecular FormulaC25H29FN6
Molecular Weight432.55 g/mol
Exact Mass432.24
IUPAC Name3-[3-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESFc1ccccc1CCN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIInChI=1S/C25H29FN6/c26-24-6-2-1-4-20(24)9-11-31-14-12-30(13-15-31)10-3-5-21-17-27-25-8-7-22(16-23(21)25)32-18-28-29-19-32/h1-2,4,6-8,16-19,27H,3,5,9-15H2
InChIKeyVBCXFKKLWRPZRO-UHFFFAOYSA-N
XLogP3.68
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[3-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 10526736) is 3-[3-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[3-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[3-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is Fc1ccccc1CCN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1.
What is the InChIKey of 3-[3-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is VBCXFKKLWRPZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6/c26-24-6-2-1-4-20(24)9-11-31-14-12-30(13-15-31)10-3-5-21-17-27-25-8-7-22(16-23(21)25)32-18-28-29-19-32/h1-2,4,6-8,16-19,27H,3,5,9-15H2.
What are the key properties of 3-[3-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[3-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 432.55 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 10526736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).