2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone

C23H26FN3O2 — CID 86905280

IUPAC2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1CCN(CC(O)c2ccccc2)CC1
InChIInChI=1S/C23H26FN3O2/c1-16-19(20-13-18(24)7-8-21(20)25-16)14-23(29)27-11-9-26(10-12-27)15-22(28)17-5-3-2-4-6-17/h2-8,13,22,25,28H,9-12,14-15H2,1H3
InChIKeyXFBPTSAICWUVOP-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.04
Rot. Bonds5

About 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone

2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone (PubChem CID 86905280) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone
PubChem CID86905280
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1CCN(CC(O)c2ccccc2)CC1
InChIInChI=1S/C23H26FN3O2/c1-16-19(20-13-18(24)7-8-21(20)25-16)14-23(29)27-11-9-26(10-12-27)15-22(28)17-5-3-2-4-6-17/h2-8,13,22,25,28H,9-12,14-15H2,1H3
InChIKeyXFBPTSAICWUVOP-UHFFFAOYSA-N
XLogP3.04
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 86832887
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 113211873
1-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]propan-1-one
CID 110922561
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-phenylethanone
CID 94085003
(3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
CID 165417203
ethyl 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidine-4-carboxylate
CID 31896980
1-(4-acetylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31858024
(2,4-difluorophenyl)-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methanone
CID 95604299
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 55589450
1-(4-ethylpiperazin-1-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 113212097
1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 96513025
2-(2-methyl-1H-indol-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 31853042

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone (CID 86905280) is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone is Cc1[nH]c2ccc(F)cc2c1CC(=O)N1CCN(CC(O)c2ccccc2)CC1.
What is the InChIKey of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone?
The InChIKey is XFBPTSAICWUVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-16-19(20-13-18(24)7-8-21(20)25-16)14-23(29)27-11-9-26(10-12-27)15-22(28)17-5-3-2-4-6-17/h2-8,13,22,25,28H,9-12,14-15H2,1H3.
What are the key properties of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone?
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone has a molecular weight of 395.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 86905280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).