1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione

C23H23N3O4 — CID 506330

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1cccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12
InChIInChI=1S/C23H23N3O4/c1-15-14-25(22(28)16-7-4-3-5-8-16)11-12-26(15)23(29)21(27)17-13-24-18-9-6-10-19(30-2)20(17)18/h3-10,13,15,24H,11-12,14H2,1-2H3/t15-/m1/s1
InChIKeyYWHUPMDHHBIXPR-OAHLLOKOSA-N
MW405.45 g/mol
LogP2.73
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 506330) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
PubChem CID506330
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1cccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12
InChIInChI=1S/C23H23N3O4/c1-15-14-25(22(28)16-7-4-3-5-8-16)11-12-26(15)23(29)21(27)17-13-24-18-9-6-10-19(30-2)20(17)18/h3-10,13,15,24H,11-12,14H2,1-2H3/t15-/m1/s1
InChIKeyYWHUPMDHHBIXPR-OAHLLOKOSA-N
XLogP2.73
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.73
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
Ketone, indol-3-yl p-methoxyphenyl (6CI,8CI)
CID 211017
4-(benzyloxy)-1H-indole-3-carbaldehyde
CID 7015846
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
N-(6-phenoxypyridin-3-yl)-1H-indole-3-carboxamide
CID 44250365
N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 70331170
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 90936717

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione (CID 506330) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-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)C[C@H]3C)c12.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is YWHUPMDHHBIXPR-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-15-14-25(22(28)16-7-4-3-5-8-16)11-12-26(15)23(29)21(27)17-13-24-18-9-6-10-19(30-2)20(17)18/h3-10,13,15,24H,11-12,14H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 405.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 506330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).