1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione

C22H25N3O3 — CID 23363894

IUPAC1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione
SMILESCOc1ccc2c(c1)N(CCN1CCN(Cc3ccccc3)CC1)C(=O)C2=O
InChIInChI=1S/C22H25N3O3/c1-28-18-7-8-19-20(15-18)25(22(27)21(19)26)14-13-23-9-11-24(12-10-23)16-17-5-3-2-4-6-17/h2-8,15H,9-14,16H2,1H3
InChIKeyPIPBSXUWFDCIJA-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.04
Rot. Bonds6

About 1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione

1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione (PubChem CID 23363894) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione
PubChem CID23363894
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione
SMILESCOc1ccc2c(c1)N(CCN1CCN(Cc3ccccc3)CC1)C(=O)C2=O
InChIInChI=1S/C22H25N3O3/c1-28-18-7-8-19-20(15-18)25(22(27)21(19)26)14-13-23-9-11-24(12-10-23)16-17-5-3-2-4-6-17/h2-8,15H,9-14,16H2,1H3
InChIKeyPIPBSXUWFDCIJA-UHFFFAOYSA-N
XLogP2.04
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione with MolForge

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Related Compounds

1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-methoxy-3H-indol-2-one
CID 23363964
1-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione
CID 174421181
1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 17023570
1-[3-(4-benzylpiperazin-1-yl)propyl]indole-2,3-dione
CID 23363916
1-(2-fluoroethyl)-6-methoxyindole-2,3-dione
CID 80695416
5-methoxy-1-[2-[4-[(2-phenylmethoxyphenyl)methylamino]piperazin-1-yl]ethyl]indole-2,3-dione
CID 134130059
1-butyl-6-methoxyindole-2,3-dione
CID 25194457
1-[(2-chlorophenyl)methyl]-6-methoxyindole-2,3-dione
CID 61356917
5-methoxy-1-(2-phenylethyl)indole-2,3-dione
CID 61355458
1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione;dihydrochloride
CID 23363958
6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-2,3-dione
CID 115942889
6-methoxy-1-(pyridin-2-ylmethyl)indole-2,3-dione
CID 61356418

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione (CID 23363894) is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione is COc1ccc2c(c1)N(CCN1CCN(Cc3ccccc3)CC1)C(=O)C2=O.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione?
The InChIKey is PIPBSXUWFDCIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-28-18-7-8-19-20(15-18)25(22(27)21(19)26)14-13-23-9-11-24(12-10-23)16-17-5-3-2-4-6-17/h2-8,15H,9-14,16H2,1H3.
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione?
1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione has a molecular weight of 379.46 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione is sourced from PubChem (CID 23363894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).