(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone

C22H24N3O2+ — CID 9356718

IUPAC(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCC(=O)N1CC[NH+]([C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1
InChIInChI=1S/C22H23N3O2/c1-16(26)24-11-13-25(14-12-24)21(17-7-3-2-4-8-17)22(27)19-15-23-20-10-6-5-9-18(19)20/h2-10,15,21,23H,11-14H2,1H3/p+1/t21-/m0/s1
InChIKeyVXPHMSPBJBRVKS-NRFANRHFSA-O
MW362.45 g/mol
LogP1.84
Rot. Bonds4

About (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone

(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone (PubChem CID 9356718) has the molecular formula C22H24N3O2+ and a molecular weight of 362.45 g/mol. Its IUPAC name is (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone
PubChem CID9356718
Molecular FormulaC22H24N3O2+
Molecular Weight362.45 g/mol
Exact Mass362.19
IUPAC Name(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCC(=O)N1CC[NH+]([C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1
InChIInChI=1S/C22H23N3O2/c1-16(26)24-11-13-25(14-12-24)21(17-7-3-2-4-8-17)22(27)19-15-23-20-10-6-5-9-18(19)20/h2-10,15,21,23H,11-14H2,1H3/p+1/t21-/m0/s1
InChIKeyVXPHMSPBJBRVKS-NRFANRHFSA-O
XLogP1.84
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8893705
1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 8892424
ethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate
CID 9356742
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-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione
CID 7038521
1-(1H-indol-3-yl)-2-phenyl-3-piperidin-1-ylpropan-1-one
CID 117066232
(2R)-2-(4-benzoylpiperazin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 8597001
1-[4-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperazin-1-yl]ethanone
CID 90511875
(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 8892178
(2S)-2-(4-hydroxypiperidin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 34134673
2-acetamidoethyl-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]azanium
CID 9356616
3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one
CID 6990165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone?
The IUPAC name of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone (CID 9356718) is (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone.
What is the SMILES notation for (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone?
The canonical SMILES for (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone is CC(=O)N1CC[NH+]([C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone?
The InChIKey is VXPHMSPBJBRVKS-NRFANRHFSA-O. The full InChI is InChI=1S/C22H23N3O2/c1-16(26)24-11-13-25(14-12-24)21(17-7-3-2-4-8-17)22(27)19-15-23-20-10-6-5-9-18(19)20/h2-10,15,21,23H,11-14H2,1H3/p+1/t21-/m0/s1.
What are the key properties of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone?
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone has a molecular weight of 362.45 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone is sourced from PubChem (CID 9356718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).