2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone

C23H27N3O2 — CID 3772999

IUPAC2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone
SMILESCOc1ccc(N2CCN(CC(=O)c3c[nH]c4ccc(C)cc34)CC2C)cc1
InChIInChI=1S/C23H27N3O2/c1-16-4-9-22-20(12-16)21(13-24-22)23(27)15-25-10-11-26(17(2)14-25)18-5-7-19(28-3)8-6-18/h4-9,12-13,17,24H,10-11,14-15H2,1-3H3
InChIKeyZEIMRPMNCPVADE-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.88
Rot. Bonds5

About 2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone

2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone (PubChem CID 3772999) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone
PubChem CID3772999
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone
SMILESCOc1ccc(N2CCN(CC(=O)c3c[nH]c4ccc(C)cc34)CC2C)cc1
InChIInChI=1S/C23H27N3O2/c1-16-4-9-22-20(12-16)21(13-24-22)23(27)15-25-10-11-26(17(2)14-25)18-5-7-19(28-3)8-6-18/h4-9,12-13,17,24H,10-11,14-15H2,1-3H3
InChIKeyZEIMRPMNCPVADE-UHFFFAOYSA-N
XLogP3.88
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]ethanone
CID 3641786
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone
CID 7735516
1-(5-methoxy-1H-indol-3-yl)-2-(4-methylpiperidin-1-yl)ethanone
CID 663738
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methoxy-1H-indol-3-yl)ethanone
CID 929424
methyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 40937306
N-(2,5-dimethoxyphenyl)-2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 17376696
1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone
CID 6582366
2-(3,4-dimethylpiperazin-1-yl)-1-(1H-indol-3-yl)ethanone
CID 63608717
methyl 6-methoxy-3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 51454451
methyl 6-methoxy-3-[[2-[(3S)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 40954922
1-(2,5-dimethylphenyl)-2-(3,4-dimethylpiperazin-1-yl)ethanone
CID 55215426
2-cyclopropyl-1-(5-methyl-1H-indol-3-yl)ethanone
CID 63553709

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone (CID 3772999) is 2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone is COc1ccc(N2CCN(CC(=O)c3c[nH]c4ccc(C)cc34)CC2C)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone?
The InChIKey is ZEIMRPMNCPVADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-16-4-9-22-20(12-16)21(13-24-22)23(27)15-25-10-11-26(17(2)14-25)18-5-7-19(28-3)8-6-18/h4-9,12-13,17,24H,10-11,14-15H2,1-3H3.
What are the key properties of 2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone?
2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone has a molecular weight of 377.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 3772999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).