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

C22H21N3O4 — CID 506242

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1cccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C22H21N3O4/c1-29-18-9-5-8-17-19(18)16(14-23-17)20(26)22(28)25-12-10-24(11-13-25)21(27)15-6-3-2-4-7-15/h2-9,14,23H,10-13H2,1H3
InChIKeyYONWOVYXYCIVNL-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.34
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 506242) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
PubChem CID506242
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1cccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C22H21N3O4/c1-29-18-9-5-8-17-19(18)16(14-23-17)20(26)22(28)25-12-10-24(11-13-25)21(27)15-6-3-2-4-7-15/h2-9,14,23H,10-13H2,1H3
InChIKeyYONWOVYXYCIVNL-UHFFFAOYSA-N
XLogP2.34
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bms-488043
CID 507806
Varespladib Methyl
CID 9886917
Ketone, indol-3-yl p-methoxyphenyl (6CI,8CI)
CID 211017
9-methoxy-5H-pyrimido[5,4-b]indol-4-ol
CID 135448689
4-(benzyloxy)-1H-indole-3-carbaldehyde
CID 7015846
6-Methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 378228
2-(1H-indol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 5315108
2-(6-fluoro-1H-indol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 16762233
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 5304336
Arenarine C
CID 188439
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 9829805
Pyrrolopyridine, 29
CID 16720207

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione (CID 506242) is 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione is COc1cccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is YONWOVYXYCIVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-29-18-9-5-8-17-19(18)16(14-23-17)20(26)22(28)25-12-10-24(11-13-25)21(27)15-6-3-2-4-7-15/h2-9,14,23H,10-13H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 391.43 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 506242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).