1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione

C24H25N3O3 — CID 45486648

IUPAC1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione
SMILESCCCc1ccc(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C24H25N3O3/c1-2-5-17-8-10-18(11-9-17)23(29)26-12-14-27(15-13-26)24(30)22(28)20-16-25-21-7-4-3-6-19(20)21/h3-4,6-11,16,25H,2,5,12-15H2,1H3
InChIKeyOHTLZERNNRQEIR-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.29
Rot. Bonds5

About 1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione

1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 45486648) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID45486648
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione
SMILESCCCc1ccc(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C24H25N3O3/c1-2-5-17-8-10-18(11-9-17)23(29)26-12-14-27(15-13-26)24(30)22(28)20-16-25-21-7-4-3-6-19(20)21/h3-4,6-11,16,25H,2,5,12-15H2,1H3
InChIKeyOHTLZERNNRQEIR-UHFFFAOYSA-N
XLogP3.29
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 45486636
1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 506204
1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 32770411
1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione
CID 7038521
1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 166303520
1-(4-benzoylpiperazin-1-yl)-2-(5,6-dichloro-1H-indol-3-yl)ethane-1,2-dione
CID 506235
1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506229
1H-indol-3-yl-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 86188477
1-(2,5-dihydropyrrol-1-yl)-2-(1H-indol-3-yl)ethane-1,2-dione
CID 12745505
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7117259
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7087091
(4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816607

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione (CID 45486648) is 1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione is CCCc1ccc(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is OHTLZERNNRQEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-2-5-17-8-10-18(11-9-17)23(29)26-12-14-27(15-13-26)24(30)22(28)20-16-25-21-7-4-3-6-19(20)21/h3-4,6-11,16,25H,2,5,12-15H2,1H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione?
1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 403.48 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 45486648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).