(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

C24H28N3O2+ — CID 8591530

IUPAC(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCC(=O)c1ccc(N2CC[NH+]([C@@H](C)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C24H27N3O2/c1-16-23(21-6-4-5-7-22(21)25-16)24(29)17(2)26-12-14-27(15-13-26)20-10-8-19(9-11-20)18(3)28/h4-11,17,25H,12-15H2,1-3H3/p+1/t17-/m0/s1
InChIKeyCYDRSUJBEQDPDM-KRWDZBQOSA-O
MW390.51 g/mol
LogP2.66
Rot. Bonds5

About (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 8591530) has the molecular formula C24H28N3O2+ and a molecular weight of 390.51 g/mol. Its IUPAC name is (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
PubChem CID8591530
Molecular FormulaC24H28N3O2+
Molecular Weight390.51 g/mol
Exact Mass390.22
IUPAC Name(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCC(=O)c1ccc(N2CC[NH+]([C@@H](C)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C24H27N3O2/c1-16-23(21-6-4-5-7-22(21)25-16)24(29)17(2)26-12-14-27(15-13-26)20-10-8-19(9-11-20)18(3)28/h4-11,17,25H,12-15H2,1-3H3/p+1/t17-/m0/s1
InChIKeyCYDRSUJBEQDPDM-KRWDZBQOSA-O
XLogP2.66
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one with MolForge

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Related Compounds

ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 8931936
(2R)-1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)propan-1-one
CID 8688287
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 8899178
(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 8587205
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 18082753
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
CID 41473821
1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 166210029
(2R)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-morpholin-4-ylpropan-1-one
CID 2574183
1-(2,6-dimethyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)propan-1-one
CID 4271918
2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
CID 17079114
(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
(2S)-1-(2-methyl-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)propan-1-one
CID 8896360

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (CID 8591530) is (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is CC(=O)c1ccc(N2CC[NH+]([C@@H](C)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The InChIKey is CYDRSUJBEQDPDM-KRWDZBQOSA-O. The full InChI is InChI=1S/C24H27N3O2/c1-16-23(21-6-4-5-7-22(21)25-16)24(29)17(2)26-12-14-27(15-13-26)20-10-8-19(9-11-20)18(3)28/h4-11,17,25H,12-15H2,1-3H3/p+1/t17-/m0/s1.
What are the key properties of (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 390.51 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 8591530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).