(2S,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one

C28H29N3O3 — CID 26367394

IUPAC(2S,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCOc1ccccc1[C@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H29N3O3/c1-34-25-14-8-6-12-22(25)26(31-17-15-30(16-18-31)20-9-3-2-4-10-20)28(33)27(32)23-19-29-24-13-7-5-11-21(23)24/h2-14,19,26,28-29,33H,15-18H2,1H3/t26-,28+/m1/s1
InChIKeyZBJYRCMMFYEABF-IAPPQJPRSA-N
MW455.56 g/mol
LogP4.28
Rot. Bonds7

About (2S,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one

(2S,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 26367394) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2S,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID26367394
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name(2S,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCOc1ccccc1[C@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H29N3O3/c1-34-25-14-8-6-12-22(25)26(31-17-15-30(16-18-31)20-9-3-2-4-10-20)28(33)27(32)23-19-29-24-13-7-5-11-21(23)24/h2-14,19,26,28-29,33H,15-18H2,1H3/t26-,28+/m1/s1
InChIKeyZBJYRCMMFYEABF-IAPPQJPRSA-N
XLogP4.28
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
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-methylpiperazin-1-yl)propan-1-one
CID 51630361
3-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1H-indole
CID 102365176
(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
1-(1H-indol-3-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 46662835
(2R)-1-(1H-indol-3-yl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-phenylethanone
CID 31443537
(2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 26367322
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-[(1S)-1-(2-methoxyphenyl)ethyl]azanium
CID 9116558
3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one
CID 43912421

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one (CID 26367394) is (2S,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one is COc1ccccc1[C@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2S,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is ZBJYRCMMFYEABF-IAPPQJPRSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-34-25-14-8-6-12-22(25)26(31-17-15-30(16-18-31)20-9-3-2-4-10-20)28(33)27(32)23-19-29-24-13-7-5-11-21(23)24/h2-14,19,26,28-29,33H,15-18H2,1H3/t26-,28+/m1/s1.
What are the key properties of (2S,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one?
(2S,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 455.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 26367394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).