2,2-dimethyl-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propane-1,3-dione

C23H28N4O2 — CID 108965609

IUPAC2,2-dimethyl-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propane-1,3-dione
SMILESCC1Cc2ccccc2N1C(=O)C(C)(C)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H28N4O2/c1-17-16-18-8-4-5-9-19(18)27(17)22(29)23(2,3)21(28)26-14-12-25(13-15-26)20-10-6-7-11-24-20/h4-11,17H,12-16H2,1-3H3
InChIKeyVUNJZBLVTFRMDB-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.73
Rot. Bonds3

About 2,2-dimethyl-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propane-1,3-dione

2,2-dimethyl-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propane-1,3-dione (PubChem CID 108965609) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2,2-dimethyl-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name2,2-dimethyl-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propane-1,3-dione
PubChem CID108965609
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name2,2-dimethyl-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propane-1,3-dione
SMILESCC1Cc2ccccc2N1C(=O)C(C)(C)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H28N4O2/c1-17-16-18-8-4-5-9-19(18)27(17)22(29)23(2,3)21(28)26-14-12-25(13-15-26)20-10-6-7-11-24-20/h4-11,17H,12-16H2,1-3H3
InChIKeyVUNJZBLVTFRMDB-UHFFFAOYSA-N
XLogP2.73
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-1-(2-methyl-2,3-dihydroindol-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958516
2-(2-methyl-2,3-dihydroindol-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 46555829
2,2-dimethyl-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-methylpiperidin-1-yl)propane-1,3-dione
CID 108966814
(2-methyl-2,3-dihydroindol-1-yl)-[2-(4-phenylpiperazin-1-yl)-4-pyridinyl]methanone
CID 109173637
2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 885984
2,2-dimethyl-3-oxo-N-propan-2-yl-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108957240
1-acetyl-N,2-dimethyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 20901839
2-methyl-1-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroindole
CID 112898809
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465
N-(4-tert-butylphenyl)-2,2-dimethyl-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108968686
(2-methyl-2,3-dihydroindol-1-yl)-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]methanone
CID 109278400
2,2-dimethyl-3-oxo-N-prop-2-enyl-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108957634

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propane-1,3-dione?
The IUPAC name of 2,2-dimethyl-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propane-1,3-dione (CID 108965609) is 2,2-dimethyl-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propane-1,3-dione.
What is the SMILES notation for 2,2-dimethyl-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propane-1,3-dione?
The canonical SMILES for 2,2-dimethyl-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propane-1,3-dione is CC1Cc2ccccc2N1C(=O)C(C)(C)C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2,2-dimethyl-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propane-1,3-dione?
The InChIKey is VUNJZBLVTFRMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-17-16-18-8-4-5-9-19(18)27(17)22(29)23(2,3)21(28)26-14-12-25(13-15-26)20-10-6-7-11-24-20/h4-11,17H,12-16H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propane-1,3-dione?
2,2-dimethyl-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propane-1,3-dione has a molecular weight of 392.50 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propane-1,3-dione is sourced from PubChem (CID 108965609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).