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

C28H31FN8 — CID 67594740

IUPAC3-[3-[1-[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]piperazin-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESFc1ccc(C(Cn2ccnc2)N2CCNCC2CCCc2c[nH]c3ccc(-n4cnnc4)cc23)cc1
InChIInChI=1S/C28H31FN8/c29-23-6-4-21(5-7-23)28(17-35-12-10-31-18-35)37-13-11-30-16-25(37)3-1-2-22-15-32-27-9-8-24(14-26(22)27)36-19-33-34-20-36/h4-10,12,14-15,18-20,25,28,30,32H,1-3,11,13,16-17H2
InChIKeyVGVYHDQSPDNWBK-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.12
Rot. Bonds9

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

3-[3-[1-[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]piperazin-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 67594740) has the molecular formula C28H31FN8 and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-[3-[1-[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]piperazin-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[3-[1-[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]piperazin-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID67594740
Molecular FormulaC28H31FN8
Molecular Weight498.61 g/mol
Exact Mass498.27
IUPAC Name3-[3-[1-[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]piperazin-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESFc1ccc(C(Cn2ccnc2)N2CCNCC2CCCc2c[nH]c3ccc(-n4cnnc4)cc23)cc1
InChIInChI=1S/C28H31FN8/c29-23-6-4-21(5-7-23)28(17-35-12-10-31-18-35)37-13-11-30-16-25(37)3-1-2-22-15-32-27-9-8-24(14-26(22)27)36-19-33-34-20-36/h4-10,12,14-15,18-20,25,28,30,32H,1-3,11,13,16-17H2
InChIKeyVGVYHDQSPDNWBK-UHFFFAOYSA-N
XLogP4.12
TPSA79.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-phenyl-2-[2-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanamine
CID 67593643
3-phenyl-3-[2-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]propan-1-ol
CID 67594131
3-[3-[1-(furan-3-ylmethyl)piperazin-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 67655065
3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 57037506
3-[1-(4-fluorophenyl)-1-piperazin-1-yl-5-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]pentan-2-yl]-1,3-oxazolidin-2-one
CID 67720293
3-[4-(4-fluorophenyl)-6-methoxy-4-piperazin-1-ylhexyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 67594756
1-piperazin-1-yl-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-ol
CID 18975339
2-(4-fluorophenyl)-2-[[1-[2-fluoro-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]ethanol
CID 10743348
3-[5-(3-fluorophenyl)-4-pyridin-4-ylpentyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 67577259
3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10647181
1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine
CID 23283184
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(1-imidazol-1-ylpropan-2-yl)urea
CID 56791805

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]piperazin-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[3-[1-[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]piperazin-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 67594740) is 3-[3-[1-[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]piperazin-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[3-[1-[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]piperazin-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[3-[1-[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]piperazin-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is Fc1ccc(C(Cn2ccnc2)N2CCNCC2CCCc2c[nH]c3ccc(-n4cnnc4)cc23)cc1.
What is the InChIKey of 3-[3-[1-[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]piperazin-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is VGVYHDQSPDNWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8/c29-23-6-4-21(5-7-23)28(17-35-12-10-31-18-35)37-13-11-30-16-25(37)3-1-2-22-15-32-27-9-8-24(14-26(22)27)36-19-33-34-20-36/h4-10,12,14-15,18-20,25,28,30,32H,1-3,11,13,16-17H2.
What are the key properties of 3-[3-[1-[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]piperazin-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[3-[1-[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]piperazin-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 498.61 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]piperazin-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 67594740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).