(1S)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanol

C21H23F2N3O — CID 51586347

IUPAC(1S)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanol
SMILESCc1ccc2[nH]cc([C@H](O)CN3CCN(c4ccc(F)cc4F)CC3)c2c1
InChIInChI=1S/C21H23F2N3O/c1-14-2-4-19-16(10-14)17(12-24-19)21(27)13-25-6-8-26(9-7-25)20-5-3-15(22)11-18(20)23/h2-5,10-12,21,24,27H,6-9,13H2,1H3/t21-/m1/s1
InChIKeyZZITWIHZRZVKDX-OAQYLSRUSA-N
MW371.43 g/mol
LogP3.61
Rot. Bonds4

About (1S)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanol

(1S)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanol (PubChem CID 51586347) has the molecular formula C21H23F2N3O and a molecular weight of 371.43 g/mol. Its IUPAC name is (1S)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanol.

Molecular Properties

Compound Name(1S)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanol
PubChem CID51586347
Molecular FormulaC21H23F2N3O
Molecular Weight371.43 g/mol
Exact Mass371.18
IUPAC Name(1S)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanol
SMILESCc1ccc2[nH]cc([C@H](O)CN3CCN(c4ccc(F)cc4F)CC3)c2c1
InChIInChI=1S/C21H23F2N3O/c1-14-2-4-19-16(10-14)17(12-24-19)21(27)13-25-6-8-26(9-7-25)20-5-3-15(22)11-18(20)23/h2-5,10-12,21,24,27H,6-9,13H2,1H3/t21-/m1/s1
InChIKeyZZITWIHZRZVKDX-OAQYLSRUSA-N
XLogP3.61
TPSA42.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-1-(5-fluoro-1H-indol-3-yl)ethanol
CID 92556048
1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanol
CID 50748235
(1R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanol
CID 51586351
(1R)-1-(5-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol
CID 92736475
(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-(5-methoxy-1H-indol-3-yl)ethanol
CID 2037410
(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanol
CID 919244
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanol
CID 3806013
1-(5-fluoro-1H-indol-3-yl)propan-1-ol
CID 118499302
(1R)-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-1-(6-methoxy-1H-indol-3-yl)ethanol
CID 51872207
(1R)-1-(2,4-difluorophenyl)-2-[4-(2,6-difluorophenyl)piperazin-1-yl]ethanol
CID 166370843
1-(5-methoxy-1H-indol-3-yl)-2-thiomorpholin-4-ylethanol
CID 3254372
(1R)-1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanol
CID 2003978

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanol?
The IUPAC name of (1S)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanol (CID 51586347) is (1S)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanol.
What is the SMILES notation for (1S)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanol?
The canonical SMILES for (1S)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanol is Cc1ccc2[nH]cc([C@H](O)CN3CCN(c4ccc(F)cc4F)CC3)c2c1.
What is the InChIKey of (1S)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanol?
The InChIKey is ZZITWIHZRZVKDX-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23F2N3O/c1-14-2-4-19-16(10-14)17(12-24-19)21(27)13-25-6-8-26(9-7-25)20-5-3-15(22)11-18(20)23/h2-5,10-12,21,24,27H,6-9,13H2,1H3/t21-/m1/s1.
What are the key properties of (1S)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanol?
(1S)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanol has a molecular weight of 371.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanol is sourced from PubChem (CID 51586347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).