1-(2,6-dimethyl-1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanone

C24H30N3O+ — CID 2025983

IUPAC1-(2,6-dimethyl-1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanone
SMILESCc1cccc(N2CC[NH+](CC(=O)c3c(C)[nH]c4cc(C)ccc34)C[C@@H]2C)c1
InChIInChI=1S/C24H29N3O/c1-16-6-5-7-20(12-16)27-11-10-26(14-18(27)3)15-23(28)24-19(4)25-22-13-17(2)8-9-21(22)24/h5-9,12-13,18,25H,10-11,14-15H2,1-4H3/p+1/t18-/m0/s1
InChIKeyXEDKFRHHNXUWGV-SFHVURJKSA-O
MW376.52 g/mol
LogP3.07
Rot. Bonds4

About 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanone

1-(2,6-dimethyl-1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanone (PubChem CID 2025983) has the molecular formula C24H30N3O+ and a molecular weight of 376.52 g/mol. Its IUPAC name is 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethyl-1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanone
PubChem CID2025983
Molecular FormulaC24H30N3O+
Molecular Weight376.52 g/mol
Exact Mass376.24
IUPAC Name1-(2,6-dimethyl-1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanone
SMILESCc1cccc(N2CC[NH+](CC(=O)c3c(C)[nH]c4cc(C)ccc34)C[C@@H]2C)c1
InChIInChI=1S/C24H29N3O/c1-16-6-5-7-20(12-16)27-11-10-26(14-18(27)3)15-23(28)24-19(4)25-22-13-17(2)8-9-21(22)24/h5-9,12-13,18,25H,10-11,14-15H2,1-4H3/p+1/t18-/m0/s1
InChIKeyXEDKFRHHNXUWGV-SFHVURJKSA-O
XLogP3.07
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanone with MolForge

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Related Compounds

N-benzyl-N-methyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 6600908
1-(2-methyl-1H-indol-3-yl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethanone
CID 7381071
2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate
CID 40730276
N-(2,5-diethoxyphenyl)-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 7098220
1-(2,6-dimethyl-1H-indol-3-yl)ethanone
CID 51342127
1-(2,6-dimethyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)propan-1-one
CID 4271918
(2R)-1-(2,6-dimethyl-1H-indol-3-yl)-2-[(2S)-2-methylpiperidin-1-yl]propan-1-one
CID 11914434
methyl 2,6-dimethyl-1H-indole-3-carboxylate
CID 74890490
methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 7528545
2-[(2,6-dimethyl-1H-indole-3-carbonyl)-methylamino]acetic acid
CID 110835933
methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8592234
1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanol chloride
CID 44659379

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanone (CID 2025983) is 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanone is Cc1cccc(N2CC[NH+](CC(=O)c3c(C)[nH]c4cc(C)ccc34)C[C@@H]2C)c1.
What is the InChIKey of 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanone?
The InChIKey is XEDKFRHHNXUWGV-SFHVURJKSA-O. The full InChI is InChI=1S/C24H29N3O/c1-16-6-5-7-20(12-16)27-11-10-26(14-18(27)3)15-23(28)24-19(4)25-22-13-17(2)8-9-21(22)24/h5-9,12-13,18,25H,10-11,14-15H2,1-4H3/p+1/t18-/m0/s1.
What are the key properties of 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanone?
1-(2,6-dimethyl-1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanone has a molecular weight of 376.52 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 2025983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).