3-(6,7-dichloro-2-cyclopentyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)-4-hydroxypyrrole-2,5-dione

C21H21Cl2NO4 — CID 70494643

IUPAC3-(6,7-dichloro-2-cyclopentyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)-4-hydroxypyrrole-2,5-dione
SMILESCC(C)C1(C2CCCC2)Cc2cc(C3=C(O)C(=O)NC3=O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C21H21Cl2NO4/c1-9(2)21(11-5-3-4-6-11)8-10-7-12(14-17(25)20(28)24-19(14)27)15(22)16(23)13(10)18(21)26/h7,9,11H,3-6,8H2,1-2H3,(H2,24,25,27,28)
InChIKeyIKMWQNBJSUKJNB-UHFFFAOYSA-N
MW422.31 g/mol
LogP4.49
Rot. Bonds3

About 3-(6,7-dichloro-2-cyclopentyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)-4-hydroxypyrrole-2,5-dione

3-(6,7-dichloro-2-cyclopentyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)-4-hydroxypyrrole-2,5-dione (PubChem CID 70494643) has the molecular formula C21H21Cl2NO4 and a molecular weight of 422.31 g/mol. Its IUPAC name is 3-(6,7-dichloro-2-cyclopentyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name3-(6,7-dichloro-2-cyclopentyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)-4-hydroxypyrrole-2,5-dione
PubChem CID70494643
Molecular FormulaC21H21Cl2NO4
Molecular Weight422.31 g/mol
Exact Mass421.08
IUPAC Name3-(6,7-dichloro-2-cyclopentyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)-4-hydroxypyrrole-2,5-dione
SMILESCC(C)C1(C2CCCC2)Cc2cc(C3=C(O)C(=O)NC3=O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C21H21Cl2NO4/c1-9(2)21(11-5-3-4-6-11)8-10-7-12(14-17(25)20(28)24-19(14)27)15(22)16(23)13(10)18(21)26/h7,9,11H,3-6,8H2,1-2H3,(H2,24,25,27,28)
InChIKeyIKMWQNBJSUKJNB-UHFFFAOYSA-N
XLogP4.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dichloro-2-cyclopentyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 3-(6,7-dichloro-2-cyclopentyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)-4-hydroxypyrrole-2,5-dione (CID 70494643) is 3-(6,7-dichloro-2-cyclopentyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 3-(6,7-dichloro-2-cyclopentyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 3-(6,7-dichloro-2-cyclopentyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)-4-hydroxypyrrole-2,5-dione is CC(C)C1(C2CCCC2)Cc2cc(C3=C(O)C(=O)NC3=O)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 3-(6,7-dichloro-2-cyclopentyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)-4-hydroxypyrrole-2,5-dione?
The InChIKey is IKMWQNBJSUKJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO4/c1-9(2)21(11-5-3-4-6-11)8-10-7-12(14-17(25)20(28)24-19(14)27)15(22)16(23)13(10)18(21)26/h7,9,11H,3-6,8H2,1-2H3,(H2,24,25,27,28).
What are the key properties of 3-(6,7-dichloro-2-cyclopentyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)-4-hydroxypyrrole-2,5-dione?
3-(6,7-dichloro-2-cyclopentyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)-4-hydroxypyrrole-2,5-dione has a molecular weight of 422.31 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dichloro-2-cyclopentyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 70494643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).