1-(1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione

C20H19N3O2 — CID 3054779

IUPAC1-(1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2ccccc2)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C20H19N3O2/c24-19(17-14-21-18-9-5-4-8-16(17)18)20(25)23-12-10-22(11-13-23)15-6-2-1-3-7-15/h1-9,14,21H,10-13H2
InChIKeyDHSZCAQWNANREP-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.70
Rot. Bonds3

About 1-(1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione

1-(1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 3054779) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
PubChem CID3054779
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name1-(1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2ccccc2)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C20H19N3O2/c24-19(17-14-21-18-9-5-4-8-16(17)18)20(25)23-12-10-22(11-13-23)15-6-2-1-3-7-15/h1-9,14,21H,10-13H2
InChIKeyDHSZCAQWNANREP-UHFFFAOYSA-N
XLogP2.70
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione (CID 3054779) is 1-(1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(c2ccccc2)CC1)c1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is DHSZCAQWNANREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c24-19(17-14-21-18-9-5-4-8-16(17)18)20(25)23-12-10-22(11-13-23)15-6-2-1-3-7-15/h1-9,14,21H,10-13H2.
What are the key properties of 1-(1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione?
1-(1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 333.39 g/mol, XLogP of 2.70, 3 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-phenylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 3054779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).