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

C21H22ClN3O2 — CID 23363843

IUPAC1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21
InChIInChI=1S/C21H22ClN3O2/c22-17-7-5-16(6-8-17)15-24-11-9-23(10-12-24)13-14-25-19-4-2-1-3-18(19)20(26)21(25)27/h1-8H,9-15H2
InChIKeyGWUIEAHZLVKSHB-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.69
Rot. Bonds5

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

1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione (PubChem CID 23363843) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione
PubChem CID23363843
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21
InChIInChI=1S/C21H22ClN3O2/c22-17-7-5-16(6-8-17)15-24-11-9-23(10-12-24)13-14-25-19-4-2-1-3-18(19)20(26)21(25)27/h1-8H,9-15H2
InChIKeyGWUIEAHZLVKSHB-UHFFFAOYSA-N
XLogP2.69
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione?
The IUPAC name of 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione (CID 23363843) is 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione.
What is the SMILES notation for 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione?
The canonical SMILES for 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione is O=C1C(=O)N(CCN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21.
What is the InChIKey of 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione?
The InChIKey is GWUIEAHZLVKSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c22-17-7-5-16(6-8-17)15-24-11-9-23(10-12-24)13-14-25-19-4-2-1-3-18(19)20(26)21(25)27/h1-8H,9-15H2.
What are the key properties of 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione?
1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione has a molecular weight of 383.88 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione is sourced from PubChem (CID 23363843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).