1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione

C22H21N3O4 — CID 506225

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1ccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c2c1
InChIInChI=1S/C22H21N3O4/c1-29-16-7-8-17-18(14-23-19(17)13-16)20(26)22(28)25-11-9-24(10-12-25)21(27)15-5-3-2-4-6-15/h2-8,13-14,23H,9-12H2,1H3
InChIKeyWGHIBPXNZYOGFD-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.34
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 506225) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione
PubChem CID506225
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1ccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c2c1
InChIInChI=1S/C22H21N3O4/c1-29-16-7-8-17-18(14-23-19(17)13-16)20(26)22(28)25-11-9-24(10-12-25)21(27)15-5-3-2-4-6-15/h2-8,13-14,23H,9-12H2,1H3
InChIKeyWGHIBPXNZYOGFD-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

Fumitremorgin C
CID 403923
PZ-II-029
CID 10426200
Tryprostatin A
CID 9929833
2-(4-Methoxyphenyl)-1-(1-pentylindol-3-YL)ethanone
CID 44397641
Ketone, indol-3-yl p-methoxyphenyl (6CI,8CI)
CID 211017
2,3,4,9-Tetrahydro-6-methoxy-1H-pyrido(3,4-b)indol-1-one
CID 87372
Bpr-0L075
CID 10359957
Koeniginequinone A
CID 11264975
Del-22379
CID 11224574
4-(benzyloxy)-1H-indole-3-carbaldehyde
CID 7015846
6-methoxy-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11508949
6-(benzyloxy)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11669478

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione (CID 506225) is 1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione is COc1ccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c2c1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is WGHIBPXNZYOGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-29-16-7-8-17-18(14-23-19(17)13-16)20(26)22(28)25-11-9-24(10-12-25)21(27)15-5-3-2-4-6-15/h2-8,13-14,23H,9-12H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(6-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-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 506225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).