2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C22H26N4O3 — CID 12746862

IUPAC2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1cc2[nH]c(C)c(CC(=O)N3CCN(c4ccccn4)CC3)c2cc1OC
InChIInChI=1S/C22H26N4O3/c1-15-16(17-12-19(28-2)20(29-3)14-18(17)24-15)13-22(27)26-10-8-25(9-11-26)21-6-4-5-7-23-21/h4-7,12,14,24H,8-11,13H2,1-3H3
InChIKeyCBHQNVDFIZLLRE-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.78
Rot. Bonds5

About 2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 12746862) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID12746862
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1cc2[nH]c(C)c(CC(=O)N3CCN(c4ccccn4)CC3)c2cc1OC
InChIInChI=1S/C22H26N4O3/c1-15-16(17-12-19(28-2)20(29-3)14-18(17)24-15)13-22(27)26-10-8-25(9-11-26)21-6-4-5-7-23-21/h4-7,12,14,24H,8-11,13H2,1-3H3
InChIKeyCBHQNVDFIZLLRE-UHFFFAOYSA-N
XLogP2.78
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxy-4,5-dimethylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110767938
2-(2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 762691
2-(2-methoxy-4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18104765
2-(5-chloro-2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110767256
2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 113211979
5-methoxy-2-methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyridin-4-one
CID 91639229
N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108949886
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
2-(2-methyl-1H-indol-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 31955040
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
1-(4-acetylpiperazin-1-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 113212099
5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 110772125

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 12746862) is 2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is COc1cc2[nH]c(C)c(CC(=O)N3CCN(c4ccccn4)CC3)c2cc1OC.
What is the InChIKey of 2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is CBHQNVDFIZLLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15-16(17-12-19(28-2)20(29-3)14-18(17)24-15)13-22(27)26-10-8-25(9-11-26)21-6-4-5-7-23-21/h4-7,12,14,24H,8-11,13H2,1-3H3.
What are the key properties of 2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 394.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 12746862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).