1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione

C22H23Cl2NO4 — CID 70429774

IUPAC1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione
SMILESCCCCC1(C2CCCC2)Cc2cc(N3C(=O)C=C(O)C3=O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C22H23Cl2NO4/c1-2-3-8-22(13-6-4-5-7-13)11-12-9-14(18(23)19(24)17(12)20(22)28)25-16(27)10-15(26)21(25)29/h9-10,13,26H,2-8,11H2,1H3
InChIKeyJQNMWTYFCZROCE-UHFFFAOYSA-N
MW436.34 g/mol
LogP5.41
Rot. Bonds5

About 1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione

1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione (PubChem CID 70429774) has the molecular formula C22H23Cl2NO4 and a molecular weight of 436.34 g/mol. Its IUPAC name is 1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione
PubChem CID70429774
Molecular FormulaC22H23Cl2NO4
Molecular Weight436.34 g/mol
Exact Mass435.10
IUPAC Name1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione
SMILESCCCCC1(C2CCCC2)Cc2cc(N3C(=O)C=C(O)C3=O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C22H23Cl2NO4/c1-2-3-8-22(13-6-4-5-7-13)11-12-9-14(18(23)19(24)17(12)20(22)28)25-16(27)10-15(26)21(25)29/h9-10,13,26H,2-8,11H2,1H3
InChIKeyJQNMWTYFCZROCE-UHFFFAOYSA-N
XLogP5.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.34
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione?
The IUPAC name of 1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione (CID 70429774) is 1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione?
The canonical SMILES for 1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione is CCCCC1(C2CCCC2)Cc2cc(N3C(=O)C=C(O)C3=O)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione?
The InChIKey is JQNMWTYFCZROCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO4/c1-2-3-8-22(13-6-4-5-7-13)11-12-9-14(18(23)19(24)17(12)20(22)28)25-16(27)10-15(26)21(25)29/h9-10,13,26H,2-8,11H2,1H3.
What are the key properties of 1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione?
1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione has a molecular weight of 436.34 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 70429774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).