(2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)propan-1-one

C22H24ClN3O2 — CID 51630361

IUPAC(2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN([C@H](c2ccc(Cl)cc2)[C@@H](O)C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H24ClN3O2/c1-25-10-12-26(13-11-25)20(15-6-8-16(23)9-7-15)22(28)21(27)18-14-24-19-5-3-2-4-17(18)19/h2-9,14,20,22,24,28H,10-13H2,1H3/t20-,22-/m1/s1
InChIKeyNHOTVTRLBDPUQL-IFMALSPDSA-N
MW397.91 g/mol
LogP3.35
Rot. Bonds5

About (2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)propan-1-one

(2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 51630361) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is (2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID51630361
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name(2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN([C@H](c2ccc(Cl)cc2)[C@@H](O)C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H24ClN3O2/c1-25-10-12-26(13-11-25)20(15-6-8-16(23)9-7-15)22(28)21(27)18-14-24-19-5-3-2-4-17(18)19/h2-9,14,20,22,24,28H,10-13H2,1H3/t20-,22-/m1/s1
InChIKeyNHOTVTRLBDPUQL-IFMALSPDSA-N
XLogP3.35
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 163432358
(2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 26367322
(2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
CID 26367756
2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
CID 17036982
3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one
CID 43912421
(2S,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 26367394
(2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 26367443
(2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 26367416
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone
CID 166765134
(2S)-2-(4-hydroxypiperidin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 34134673
2-amino-2-hydroxy-1-(1H-indol-3-yl)ethanone
CID 147638405

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)propan-1-one (CID 51630361) is (2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN([C@H](c2ccc(Cl)cc2)[C@@H](O)C(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of (2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is NHOTVTRLBDPUQL-IFMALSPDSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-25-10-12-26(13-11-25)20(15-6-8-16(23)9-7-15)22(28)21(27)18-14-24-19-5-3-2-4-17(18)19/h2-9,14,20,22,24,28H,10-13H2,1H3/t20-,22-/m1/s1.
What are the key properties of (2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)propan-1-one?
(2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 397.91 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 51630361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).