3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one

C29H30N2O2 — CID 43912421

IUPAC3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one
SMILESO=C(c1c[nH]c2ccccc12)C(O)C(c1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H30N2O2/c32-28(25-20-30-26-14-8-7-13-24(25)26)29(33)27(23-11-5-2-6-12-23)31-17-15-22(16-18-31)19-21-9-3-1-4-10-21/h1-14,20,22,27,29-30,33H,15-19H2
InChIKeyAUYNEYDHGNEHLB-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.41
Rot. Bonds7

About 3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one

3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one (PubChem CID 43912421) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one
PubChem CID43912421
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one
SMILESO=C(c1c[nH]c2ccccc12)C(O)C(c1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H30N2O2/c32-28(25-20-30-26-14-8-7-13-24(25)26)29(33)27(23-11-5-2-6-12-23)31-17-15-22(16-18-31)19-21-9-3-1-4-10-21/h1-14,20,22,27,29-30,33H,15-19H2
InChIKeyAUYNEYDHGNEHLB-UHFFFAOYSA-N
XLogP5.41
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 26367416
(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
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
(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,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 26367394
(2S)-2-(4-hydroxypiperidin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 34134673
2-(4-benzylpiperidin-1-yl)-2-phenylacetic acid;hydrochloride
CID 118798723
(4-benzylpiperidin-1-yl)-(1H-indol-4-yl)methanone
CID 112828614
1-(4-benzylpiperidin-1-yl)-3-(1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
CID 46122904
3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid
CID 122100942

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one (CID 43912421) is 3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one is O=C(c1c[nH]c2ccccc12)C(O)C(c1ccccc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one?
The InChIKey is AUYNEYDHGNEHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c32-28(25-20-30-26-14-8-7-13-24(25)26)29(33)27(23-11-5-2-6-12-23)31-17-15-22(16-18-31)19-21-9-3-1-4-10-21/h1-14,20,22,27,29-30,33H,15-19H2.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one?
3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one has a molecular weight of 438.57 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 43912421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).