(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone

C24H24N5O+ — CID 8893705

IUPAC(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
SMILESO=C(c1c[nH]c2ccccc12)[C@H](c1ccccc1)[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H23N5O/c30-23(20-17-27-21-10-5-4-9-19(20)21)22(18-7-2-1-3-8-18)28-13-15-29(16-14-28)24-25-11-6-12-26-24/h1-12,17,22,27H,13-16H2/p+1/t22-/m0/s1
InChIKeySLPDENLVPPBSJD-QFIPXVFZSA-O
MW398.49 g/mol
LogP2.29
Rot. Bonds5

About (2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone

(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone (PubChem CID 8893705) has the molecular formula C24H24N5O+ and a molecular weight of 398.49 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
PubChem CID8893705
Molecular FormulaC24H24N5O+
Molecular Weight398.49 g/mol
Exact Mass398.20
IUPAC Name(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
SMILESO=C(c1c[nH]c2ccccc12)[C@H](c1ccccc1)[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H23N5O/c30-23(20-17-27-21-10-5-4-9-19(20)21)22(18-7-2-1-3-8-18)28-13-15-29(16-14-28)24-25-11-6-12-26-24/h1-12,17,22,27H,13-16H2/p+1/t22-/m0/s1
InChIKeySLPDENLVPPBSJD-QFIPXVFZSA-O
XLogP2.29
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone
CID 9356718
1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 8892424
(2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 26367443
ethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate
CID 9356742
2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 42653100
2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
CID 8774223
1-(1H-indol-3-yl)-2-phenyl-3-piperidin-1-ylpropan-1-one
CID 117066232
(2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 26367322
1H-indol-3-yl(pyridin-2-yl)methanone
CID 3820978
(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-methylpiperazin-4-ium-1-yl)ethane-1,2-dione
CID 7038521

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone (CID 8893705) is (2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone is O=C(c1c[nH]c2ccccc12)[C@H](c1ccccc1)[NH+]1CCN(c2ncccn2)CC1.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
The InChIKey is SLPDENLVPPBSJD-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H23N5O/c30-23(20-17-27-21-10-5-4-9-19(20)21)22(18-7-2-1-3-8-18)28-13-15-29(16-14-28)24-25-11-6-12-26-24/h1-12,17,22,27H,13-16H2/p+1/t22-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone has a molecular weight of 398.49 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8893705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).