2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol

C24H31N3O2 — CID 29151277

IUPAC2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol
SMILESCCOc1ccccc1CN1CCN(Cc2c[nH]c3ccccc23)C[C@@H]1CCO
InChIInChI=1S/C24H31N3O2/c1-2-29-24-10-6-3-7-19(24)17-27-13-12-26(18-21(27)11-14-28)16-20-15-25-23-9-5-4-8-22(20)23/h3-10,15,21,25,28H,2,11-14,16-18H2,1H3/t21-/m0/s1
InChIKeyAXXUPFFZUGADBD-NRFANRHFSA-N
MW393.53 g/mol
LogP3.64
Rot. Bonds8

About 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol

2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol (PubChem CID 29151277) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol
PubChem CID29151277
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol
SMILESCCOc1ccccc1CN1CCN(Cc2c[nH]c3ccccc23)C[C@@H]1CCO
InChIInChI=1S/C24H31N3O2/c1-2-29-24-10-6-3-7-19(24)17-27-13-12-26(18-21(27)11-14-28)16-20-15-25-23-9-5-4-8-22(20)23/h3-10,15,21,25,28H,2,11-14,16-18H2,1H3/t21-/m0/s1
InChIKeyAXXUPFFZUGADBD-NRFANRHFSA-N
XLogP3.64
TPSA51.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2,3-dimethoxyphenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45190546
2-[4-[(2-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45228561
2-[(2R)-4-[(2,6-dimethoxyphenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98572077
2-[4-(1H-indol-3-ylmethyl)-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 45239360
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 51627130
2-[(2R)-4-(1H-indol-3-ylmethyl)-1-propan-2-ylpiperazin-2-yl]ethanol
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2-[1-[(2-ethoxyphenyl)methyl]-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperazin-2-yl]ethanol
CID 45171309
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
CID 51634123
2-[(2S)-4-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29255314
2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98586619
4-[4-[[4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol
CID 45225637
2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98588287

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol (CID 29151277) is 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol is CCOc1ccccc1CN1CCN(Cc2c[nH]c3ccccc23)C[C@@H]1CCO.
What is the InChIKey of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol?
The InChIKey is AXXUPFFZUGADBD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-2-29-24-10-6-3-7-19(24)17-27-13-12-26(18-21(27)11-14-28)16-20-15-25-23-9-5-4-8-22(20)23/h3-10,15,21,25,28H,2,11-14,16-18H2,1H3/t21-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol?
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol has a molecular weight of 393.53 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 29151277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).