1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione

C21H23N3O3 — CID 17023570

IUPAC1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
SMILESCOc1cccc(CN2CCN(CN3C(=O)C(=O)c4ccccc43)CC2)c1
InChIInChI=1S/C21H23N3O3/c1-27-17-6-4-5-16(13-17)14-22-9-11-23(12-10-22)15-24-19-8-3-2-7-18(19)20(25)21(24)26/h2-8,13H,9-12,14-15H2,1H3
InChIKeyXKJMTDFVCRGNJY-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.00
Rot. Bonds5

About 1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione

1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione (PubChem CID 17023570) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
PubChem CID17023570
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
SMILESCOc1cccc(CN2CCN(CN3C(=O)C(=O)c4ccccc43)CC2)c1
InChIInChI=1S/C21H23N3O3/c1-27-17-6-4-5-16(13-17)14-22-9-11-23(12-10-22)15-24-19-8-3-2-7-18(19)20(25)21(24)26/h2-8,13H,9-12,14-15H2,1H3
InChIKeyXKJMTDFVCRGNJY-UHFFFAOYSA-N
XLogP2.00
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione with MolForge

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Related Compounds

1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 7029286
1-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 7029246
1-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione
CID 174421181
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 9330466
1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione
CID 23363894
1-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]indole-2,3-dione
CID 9282637
2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 42481187
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16676400
1-[3-(4-benzylpiperazin-1-yl)propyl]indole-2,3-dione
CID 23363916
5-methoxy-1-(2-phenylethyl)indole-2,3-dione
CID 61355458

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione (CID 17023570) is 1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione is COc1cccc(CN2CCN(CN3C(=O)C(=O)c4ccccc43)CC2)c1.
What is the InChIKey of 1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
The InChIKey is XKJMTDFVCRGNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-27-17-6-4-5-16(13-17)14-22-9-11-23(12-10-22)15-24-19-8-3-2-7-18(19)20(25)21(24)26/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione has a molecular weight of 365.43 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 17023570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).