1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione

C22H23N3O3 — CID 53063951

IUPAC1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione
SMILESCc1cccc(CN2CCN(CC(=O)N3CCc4ccccc43)C(=O)C2=O)c1
InChIInChI=1S/C22H23N3O3/c1-16-5-4-6-17(13-16)14-23-11-12-24(22(28)21(23)27)15-20(26)25-10-9-18-7-2-3-8-19(18)25/h2-8,13H,9-12,14-15H2,1H3
InChIKeyVKGJUDRUAIFPOK-UHFFFAOYSA-N
MW377.44 g/mol
LogP1.76
Rot. Bonds4

About 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione

1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione (PubChem CID 53063951) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione
PubChem CID53063951
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione
SMILESCc1cccc(CN2CCN(CC(=O)N3CCc4ccccc43)C(=O)C2=O)c1
InChIInChI=1S/C22H23N3O3/c1-16-5-4-6-17(13-16)14-23-11-12-24(22(28)21(23)27)15-20(26)25-10-9-18-7-2-3-8-19(18)25/h2-8,13H,9-12,14-15H2,1H3
InChIKeyVKGJUDRUAIFPOK-UHFFFAOYSA-N
XLogP1.76
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-methyl-2-[4-[(3-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063930
1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione
CID 53063986
N-(4-acetamidophenyl)-2-[4-[(3-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063997
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899575
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 112996355
2,3-dihydroindol-1-yl-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]methanone
CID 109255992
2,3-dihydroindol-1-yl-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone
CID 38006990
1-(6-amino-2,3-dihydroindol-1-yl)-2-(3-methylphenyl)ethanone
CID 62389016
N-[(2-methoxyphenyl)methyl]-2-[4-[(3-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063982
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-(2,3-dihydroindol-1-yl)-2-pyrrol-1-ylethanone
CID 3245732
1-(2,3-dihydroindol-1-yl)-3-(3-methylphenyl)-3-pyrrol-1-ylpropan-1-one
CID 46343011

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione (CID 53063951) is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione is Cc1cccc(CN2CCN(CC(=O)N3CCc4ccccc43)C(=O)C2=O)c1.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione?
The InChIKey is VKGJUDRUAIFPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-16-5-4-6-17(13-16)14-23-11-12-24(22(28)21(23)27)15-20(26)25-10-9-18-7-2-3-8-19(18)25/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione?
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione has a molecular weight of 377.44 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 53063951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).