1-[(3R)-3-butan-2-yl-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]-3-hydroxypyrrole-2,5-dione

C23H25Cl2NO4 — CID 70455166

IUPAC1-[(3R)-3-butan-2-yl-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]-3-hydroxypyrrole-2,5-dione
SMILESCCC(C)[C@@H]1c2cc(N3C(=O)C=C(O)C3=O)c(Cl)c(Cl)c2C(=O)C1(C)C1CCCC1
InChIInChI=1S/C23H25Cl2NO4/c1-4-11(2)18-13-9-14(26-16(28)10-15(27)22(26)30)19(24)20(25)17(13)21(29)23(18,3)12-7-5-6-8-12/h9-12,18,27H,4-8H2,1-3H3/t11?,18-,23?/m1/s1
InChIKeyCQONUTSHPFTEJH-UWOPPKNGSA-N
MW450.36 g/mol
LogP5.83
Rot. Bonds4

About 1-[(3R)-3-butan-2-yl-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]-3-hydroxypyrrole-2,5-dione

1-[(3R)-3-butan-2-yl-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]-3-hydroxypyrrole-2,5-dione (PubChem CID 70455166) has the molecular formula C23H25Cl2NO4 and a molecular weight of 450.36 g/mol. Its IUPAC name is 1-[(3R)-3-butan-2-yl-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]-3-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(3R)-3-butan-2-yl-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]-3-hydroxypyrrole-2,5-dione
PubChem CID70455166
Molecular FormulaC23H25Cl2NO4
Molecular Weight450.36 g/mol
Exact Mass449.12
IUPAC Name1-[(3R)-3-butan-2-yl-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]-3-hydroxypyrrole-2,5-dione
SMILESCCC(C)[C@@H]1c2cc(N3C(=O)C=C(O)C3=O)c(Cl)c(Cl)c2C(=O)C1(C)C1CCCC1
InChIInChI=1S/C23H25Cl2NO4/c1-4-11(2)18-13-9-14(26-16(28)10-15(27)22(26)30)19(24)20(25)17(13)21(29)23(18,3)12-7-5-6-8-12/h9-12,18,27H,4-8H2,1-3H3/t11?,18-,23?/m1/s1
InChIKeyCQONUTSHPFTEJH-UWOPPKNGSA-N
XLogP5.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-dichloro-2-cyclopentyl-2,3-dihydro-5-(2-hydroxyethylamino)-2-methyl-1H-inden-1-one
CID 13590325
[(6,7-dichloro-2-cyclo-pentyl-2,3-dihydro-2-methyl-1-oxo-1H-inden-5-yl)amino]acetic acid
CID 13590327
1-(6,7-dichloro-2-methyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)pyrrolidine-2,3,5-trione
CID 53644663
1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)pyrrolidine-2,3,5-trione
CID 53845349
1-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)pyrrolidine-2,3,5-trione
CID 54039545
1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)pyrrolidine-2,3,5-trione
CID 54209063
1-(6,7-dichloro-2-methyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione
CID 70429742
1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione
CID 70429774
1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione
CID 70430045
1-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione
CID 70454293
1-(6,7-dichloro-2-methyl-1-oxo-2-propyl-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione
CID 70496767

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-butan-2-yl-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]-3-hydroxypyrrole-2,5-dione?
The IUPAC name of 1-[(3R)-3-butan-2-yl-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]-3-hydroxypyrrole-2,5-dione (CID 70455166) is 1-[(3R)-3-butan-2-yl-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]-3-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 1-[(3R)-3-butan-2-yl-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]-3-hydroxypyrrole-2,5-dione?
The canonical SMILES for 1-[(3R)-3-butan-2-yl-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]-3-hydroxypyrrole-2,5-dione is CCC(C)[C@@H]1c2cc(N3C(=O)C=C(O)C3=O)c(Cl)c(Cl)c2C(=O)C1(C)C1CCCC1.
What is the InChIKey of 1-[(3R)-3-butan-2-yl-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]-3-hydroxypyrrole-2,5-dione?
The InChIKey is CQONUTSHPFTEJH-UWOPPKNGSA-N. The full InChI is InChI=1S/C23H25Cl2NO4/c1-4-11(2)18-13-9-14(26-16(28)10-15(27)22(26)30)19(24)20(25)17(13)21(29)23(18,3)12-7-5-6-8-12/h9-12,18,27H,4-8H2,1-3H3/t11?,18-,23?/m1/s1.
What are the key properties of 1-[(3R)-3-butan-2-yl-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]-3-hydroxypyrrole-2,5-dione?
1-[(3R)-3-butan-2-yl-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]-3-hydroxypyrrole-2,5-dione has a molecular weight of 450.36 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-butan-2-yl-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]-3-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 70455166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).