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

C21H21N3O3 — CID 7087092

IUPAC1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
SMILESCOc1ccc(N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C21H21N3O3/c1-27-16-8-6-15(7-9-16)23-10-12-24(13-11-23)21(26)20(25)18-14-22-19-5-3-2-4-17(18)19/h2-9,14,22H,10-13H2,1H3
InChIKeyUIWGYPIRMQVQFH-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.71
Rot. Bonds4

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

1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 7087092) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID7087092
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
SMILESCOc1ccc(N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C21H21N3O3/c1-27-16-8-6-15(7-9-16)23-10-12-24(13-11-23)21(26)20(25)18-14-22-19-5-3-2-4-17(18)19/h2-9,14,22H,10-13H2,1H3
InChIKeyUIWGYPIRMQVQFH-UHFFFAOYSA-N
XLogP2.71
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(4-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione (CID 7087092) is 1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione is COc1ccc(N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is UIWGYPIRMQVQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-27-16-8-6-15(7-9-16)23-10-12-24(13-11-23)21(26)20(25)18-14-22-19-5-3-2-4-17(18)19/h2-9,14,22H,10-13H2,1H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione?
1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 363.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 7087092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).