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

C25H28F2N6 — CID 10503731

IUPAC3-[3-[4-[2-(3,5-difluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESFc1cc(F)cc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIInChI=1S/C25H28F2N6/c26-21-12-19(13-22(27)14-21)5-7-32-10-8-31(9-11-32)6-1-2-20-16-28-25-4-3-23(15-24(20)25)33-17-29-30-18-33/h3-4,12-18,28H,1-2,5-11H2
InChIKeyBLVVWPOJELUFFG-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.82
Rot. Bonds8

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

3-[3-[4-[2-(3,5-difluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 10503731) has the molecular formula C25H28F2N6 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-[3-[4-[2-(3,5-difluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[3-[4-[2-(3,5-difluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID10503731
Molecular FormulaC25H28F2N6
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name3-[3-[4-[2-(3,5-difluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESFc1cc(F)cc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIInChI=1S/C25H28F2N6/c26-21-12-19(13-22(27)14-21)5-7-32-10-8-31(9-11-32)6-1-2-20-16-28-25-4-3-23(15-24(20)25)33-17-29-30-18-33/h3-4,12-18,28H,1-2,5-11H2
InChIKeyBLVVWPOJELUFFG-UHFFFAOYSA-N
XLogP3.82
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.82
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-(3,5-difluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[3-[4-[2-(3,5-difluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 10503731) is 3-[3-[4-[2-(3,5-difluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[3-[4-[2-(3,5-difluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[3-[4-[2-(3,5-difluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is Fc1cc(F)cc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1.
What is the InChIKey of 3-[3-[4-[2-(3,5-difluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is BLVVWPOJELUFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6/c26-21-12-19(13-22(27)14-21)5-7-32-10-8-31(9-11-32)6-1-2-20-16-28-25-4-3-23(15-24(20)25)33-17-29-30-18-33/h3-4,12-18,28H,1-2,5-11H2.
What are the key properties of 3-[3-[4-[2-(3,5-difluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[3-[4-[2-(3,5-difluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 450.54 g/mol, XLogP of 3.82, 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-(3,5-difluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 10503731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).