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

C26H29F2N5 — CID 10647181

IUPAC3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESFc1ccc(CCC2(F)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIInChI=1S/C26H29F2N5/c27-22-5-3-20(4-6-22)9-10-26(28)11-14-32(15-12-26)13-1-2-21-17-29-25-8-7-23(16-24(21)25)33-18-30-31-19-33/h3-8,16-19,29H,1-2,9-15H2
InChIKeyMEAOKWVLTATSAF-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.26
Rot. Bonds8

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

3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 10647181) has the molecular formula C26H29F2N5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID10647181
Molecular FormulaC26H29F2N5
Molecular Weight449.55 g/mol
Exact Mass449.24
IUPAC Name3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESFc1ccc(CCC2(F)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIInChI=1S/C26H29F2N5/c27-22-5-3-20(4-6-22)9-10-26(28)11-14-32(15-12-26)13-1-2-21-17-29-25-8-7-23(16-24(21)25)33-18-30-31-19-33/h3-8,16-19,29H,1-2,9-15H2
InChIKeyMEAOKWVLTATSAF-UHFFFAOYSA-N
XLogP5.26
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole with MolForge

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Related Compounds

3-[3-[4-fluoro-4-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 18794720
3-[3-[4-[(4-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 18794724
3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10741528
4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile
CID 18975330
3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 57037506
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol
CID 54080331
4-[[methyl(2-methylpropyl)amino]methyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol
CID 10477461
3-[3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10644750
4-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]morpholine
CID 19426661
N-(furan-3-ylmethyl)-N-methyl-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine
CID 10645715
3-[3-(4-benzyl-3-methylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 67690579
4-[[[(1R)-2-hydroxy-1-phenylethyl]-methylamino]methyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol
CID 18665186

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 10647181) is 3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is Fc1ccc(CCC2(F)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1.
What is the InChIKey of 3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is MEAOKWVLTATSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5/c27-22-5-3-20(4-6-22)9-10-26(28)11-14-32(15-12-26)13-1-2-21-17-29-25-8-7-23(16-24(21)25)33-18-30-31-19-33/h3-8,16-19,29H,1-2,9-15H2.
What are the key properties of 3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 449.55 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 10647181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).