3-(3-chlorophenyl)imino-4-[1-(4-imidazol-1-ylbutyl)indol-3-yl]pyrrolidine-2,5-dione

C25H22ClN5O2 — CID 123903006

IUPAC3-(3-chlorophenyl)imino-4-[1-(4-imidazol-1-ylbutyl)indol-3-yl]pyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCCn3ccnc3)c3ccccc23)/C1=N/c1cccc(Cl)c1
InChIInChI=1S/C25H22ClN5O2/c26-17-6-5-7-18(14-17)28-23-22(24(32)29-25(23)33)20-15-31(21-9-2-1-8-19(20)21)12-4-3-11-30-13-10-27-16-30/h1-2,5-10,13-16,22H,3-4,11-12H2,(H,29,32,33)/b28-23-
InChIKeyCGVBRIPUEVGLRG-NFFVHWSESA-N
MW459.94 g/mol
LogP4.48
Rot. Bonds7

About 3-(3-chlorophenyl)imino-4-[1-(4-imidazol-1-ylbutyl)indol-3-yl]pyrrolidine-2,5-dione

3-(3-chlorophenyl)imino-4-[1-(4-imidazol-1-ylbutyl)indol-3-yl]pyrrolidine-2,5-dione (PubChem CID 123903006) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 3-(3-chlorophenyl)imino-4-[1-(4-imidazol-1-ylbutyl)indol-3-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)imino-4-[1-(4-imidazol-1-ylbutyl)indol-3-yl]pyrrolidine-2,5-dione
PubChem CID123903006
Molecular FormulaC25H22ClN5O2
Molecular Weight459.94 g/mol
Exact Mass459.15
IUPAC Name3-(3-chlorophenyl)imino-4-[1-(4-imidazol-1-ylbutyl)indol-3-yl]pyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCCn3ccnc3)c3ccccc23)/C1=N/c1cccc(Cl)c1
InChIInChI=1S/C25H22ClN5O2/c26-17-6-5-7-18(14-17)28-23-22(24(32)29-25(23)33)20-15-31(21-9-2-1-8-19(20)21)12-4-3-11-30-13-10-27-16-30/h1-2,5-10,13-16,22H,3-4,11-12H2,(H,29,32,33)/b28-23-
InChIKeyCGVBRIPUEVGLRG-NFFVHWSESA-N
XLogP4.48
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)imino-4-[1-(4-imidazol-1-ylbutyl)indol-3-yl]pyrrolidine-2,5-dione?
The IUPAC name of 3-(3-chlorophenyl)imino-4-[1-(4-imidazol-1-ylbutyl)indol-3-yl]pyrrolidine-2,5-dione (CID 123903006) is 3-(3-chlorophenyl)imino-4-[1-(4-imidazol-1-ylbutyl)indol-3-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-chlorophenyl)imino-4-[1-(4-imidazol-1-ylbutyl)indol-3-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-chlorophenyl)imino-4-[1-(4-imidazol-1-ylbutyl)indol-3-yl]pyrrolidine-2,5-dione is O=C1NC(=O)C(c2cn(CCCCn3ccnc3)c3ccccc23)/C1=N/c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)imino-4-[1-(4-imidazol-1-ylbutyl)indol-3-yl]pyrrolidine-2,5-dione?
The InChIKey is CGVBRIPUEVGLRG-NFFVHWSESA-N. The full InChI is InChI=1S/C25H22ClN5O2/c26-17-6-5-7-18(14-17)28-23-22(24(32)29-25(23)33)20-15-31(21-9-2-1-8-19(20)21)12-4-3-11-30-13-10-27-16-30/h1-2,5-10,13-16,22H,3-4,11-12H2,(H,29,32,33)/b28-23-.
What are the key properties of 3-(3-chlorophenyl)imino-4-[1-(4-imidazol-1-ylbutyl)indol-3-yl]pyrrolidine-2,5-dione?
3-(3-chlorophenyl)imino-4-[1-(4-imidazol-1-ylbutyl)indol-3-yl]pyrrolidine-2,5-dione has a molecular weight of 459.94 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)imino-4-[1-(4-imidazol-1-ylbutyl)indol-3-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 123903006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).