4'-(4-Chlorophenyl)-1'-methylcycloheptane-1-spiro-3'-pyrrolidine-2'-spiro-2''-indan-2,1'',3''-trione

C25H24ClNO3 — CID 139071924

IUPAC—
SMILESCN1C[C@@H](c2ccc(Cl)cc2)[C@@]2(CCCCCC2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H24ClNO3/c1-27-15-20(16-10-12-17(26)13-11-16)24(14-6-2-3-9-21(24)28)25(27)22(29)18-7-4-5-8-19(18)23(25)30/h4-5,7-8,10-13,20H,2-3,6,9,14-15H2,1H3/t20-,24+/m0/s1
InChIKeyAPEFLFQPJIGXQM-GBXCKJPGSA-N
MW421.92 g/mol
LogP4.71
Rot. Bonds1

About 4'-(4-Chlorophenyl)-1'-methylcycloheptane-1-spiro-3'-pyrrolidine-2'-spiro-2''-indan-2,1'',3''-trione

4'-(4-Chlorophenyl)-1'-methylcycloheptane-1-spiro-3'-pyrrolidine-2'-spiro-2''-indan-2,1'',3''-trione (PubChem CID 139071924) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol.

Molecular Properties

Compound Name4'-(4-Chlorophenyl)-1'-methylcycloheptane-1-spiro-3'-pyrrolidine-2'-spiro-2''-indan-2,1'',3''-trione
PubChem CID139071924
Molecular FormulaC25H24ClNO3
Molecular Weight421.92 g/mol
Exact Mass421.14
IUPAC Name—
SMILESCN1C[C@@H](c2ccc(Cl)cc2)[C@@]2(CCCCCC2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H24ClNO3/c1-27-15-20(16-10-12-17(26)13-11-16)24(14-6-2-3-9-21(24)28)25(27)22(29)18-7-4-5-8-19(18)23(25)30/h4-5,7-8,10-13,20H,2-3,6,9,14-15H2,1H3/t20-,24+/m0/s1
InChIKeyAPEFLFQPJIGXQM-GBXCKJPGSA-N
XLogP4.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4'-(4-Chlorophenyl)-1'-methylcycloheptane-1-spiro-3'-pyrrolidine-2'-spiro-2''-indan-2,1'',3''-trione?
The IUPAC name of 4'-(4-Chlorophenyl)-1'-methylcycloheptane-1-spiro-3'-pyrrolidine-2'-spiro-2''-indan-2,1'',3''-trione (CID 139071924) is not available.
What is the SMILES notation for 4'-(4-Chlorophenyl)-1'-methylcycloheptane-1-spiro-3'-pyrrolidine-2'-spiro-2''-indan-2,1'',3''-trione?
The canonical SMILES for 4'-(4-Chlorophenyl)-1'-methylcycloheptane-1-spiro-3'-pyrrolidine-2'-spiro-2''-indan-2,1'',3''-trione is CN1C[C@@H](c2ccc(Cl)cc2)[C@@]2(CCCCCC2=O)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of 4'-(4-Chlorophenyl)-1'-methylcycloheptane-1-spiro-3'-pyrrolidine-2'-spiro-2''-indan-2,1'',3''-trione?
The InChIKey is APEFLFQPJIGXQM-GBXCKJPGSA-N. The full InChI is InChI=1S/C25H24ClNO3/c1-27-15-20(16-10-12-17(26)13-11-16)24(14-6-2-3-9-21(24)28)25(27)22(29)18-7-4-5-8-19(18)23(25)30/h4-5,7-8,10-13,20H,2-3,6,9,14-15H2,1H3/t20-,24+/m0/s1.
What are the key properties of 4'-(4-Chlorophenyl)-1'-methylcycloheptane-1-spiro-3'-pyrrolidine-2'-spiro-2''-indan-2,1'',3''-trione?
4'-(4-Chlorophenyl)-1'-methylcycloheptane-1-spiro-3'-pyrrolidine-2'-spiro-2''-indan-2,1'',3''-trione has a molecular weight of 421.92 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-Chlorophenyl)-1'-methylcycloheptane-1-spiro-3'-pyrrolidine-2'-spiro-2''-indan-2,1'',3''-trione is sourced from PubChem (CID 139071924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).