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

C27H32FN5O — CID 18794720

IUPAC3-[3-[4-fluoro-4-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESCOc1ccccc1CCC1(F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIInChI=1S/C27H32FN5O/c1-34-26-7-3-2-5-21(26)10-11-27(28)12-15-32(16-13-27)14-4-6-22-18-29-25-9-8-23(17-24(22)25)33-19-30-31-20-33/h2-3,5,7-9,17-20,29H,4,6,10-16H2,1H3
InChIKeyTXYBGNQAJYAMRG-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.13
Rot. Bonds9

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

3-[3-[4-fluoro-4-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 18794720) has the molecular formula C27H32FN5O and a molecular weight of 461.59 g/mol. Its IUPAC name is 3-[3-[4-fluoro-4-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[3-[4-fluoro-4-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID18794720
Molecular FormulaC27H32FN5O
Molecular Weight461.59 g/mol
Exact Mass461.26
IUPAC Name3-[3-[4-fluoro-4-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESCOc1ccccc1CCC1(F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIInChI=1S/C27H32FN5O/c1-34-26-7-3-2-5-21(26)10-11-27(28)12-15-32(16-13-27)14-4-6-22-18-29-25-9-8-23(17-24(22)25)33-19-30-31-20-33/h2-3,5,7-9,17-20,29H,4,6,10-16H2,1H3
InChIKeyTXYBGNQAJYAMRG-UHFFFAOYSA-N
XLogP5.13
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10647181
3-[3-[4-[(4-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 18794724
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-[[[(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
3-[3-[4-[1-(4-fluorophenyl)-2-methoxyethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 57037506
3-[3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10644750
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
methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate
CID 67655103
methyl 2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate
CID 10837583
3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10741528
2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone
CID 18791180
(2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethanol
CID 10766321

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-fluoro-4-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[3-[4-fluoro-4-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 18794720) is 3-[3-[4-fluoro-4-[2-(2-methoxyphenyl)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-(2-methoxyphenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[3-[4-fluoro-4-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is COc1ccccc1CCC1(F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1.
What is the InChIKey of 3-[3-[4-fluoro-4-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is TXYBGNQAJYAMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O/c1-34-26-7-3-2-5-21(26)10-11-27(28)12-15-32(16-13-27)14-4-6-22-18-29-25-9-8-23(17-24(22)25)33-19-30-31-20-33/h2-3,5,7-9,17-20,29H,4,6,10-16H2,1H3.
What are the key properties of 3-[3-[4-fluoro-4-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[3-[4-fluoro-4-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 461.59 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-fluoro-4-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 18794720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).