4'-(4-Bromophenyl)-1'-methyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione

C27H20BrNO3 — CID 139082281

IUPAC—
SMILESCN1C[C@@H](c2ccc(Br)cc2)[C@@]2(Cc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H20BrNO3/c1-29-15-22(16-10-12-18(28)13-11-16)26(14-17-6-2-3-7-19(17)23(26)30)27(29)24(31)20-8-4-5-9-21(20)25(27)32/h2-13,22H,14-15H2,1H3/t22-,26+/m0/s1
InChIKeyDPPLSMDCPQEEMG-BKMJKUGQSA-N
MW486.37 g/mol
LogP4.72
Rot. Bonds1

About 4'-(4-Bromophenyl)-1'-methyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione

4'-(4-Bromophenyl)-1'-methyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione (PubChem CID 139082281) has the molecular formula C27H20BrNO3 and a molecular weight of 486.37 g/mol.

Molecular Properties

Compound Name4'-(4-Bromophenyl)-1'-methyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione
PubChem CID139082281
Molecular FormulaC27H20BrNO3
Molecular Weight486.37 g/mol
Exact Mass485.06
IUPAC Name—
SMILESCN1C[C@@H](c2ccc(Br)cc2)[C@@]2(Cc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H20BrNO3/c1-29-15-22(16-10-12-18(28)13-11-16)26(14-17-6-2-3-7-19(17)23(26)30)27(29)24(31)20-8-4-5-9-21(20)25(27)32/h2-13,22H,14-15H2,1H3/t22-,26+/m0/s1
InChIKeyDPPLSMDCPQEEMG-BKMJKUGQSA-N
XLogP4.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.72
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-Bromophenyl)-1'-methyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione?
The IUPAC name of 4'-(4-Bromophenyl)-1'-methyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione (CID 139082281) is not available.
What is the SMILES notation for 4'-(4-Bromophenyl)-1'-methyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione?
The canonical SMILES for 4'-(4-Bromophenyl)-1'-methyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione is CN1C[C@@H](c2ccc(Br)cc2)[C@@]2(Cc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of 4'-(4-Bromophenyl)-1'-methyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione?
The InChIKey is DPPLSMDCPQEEMG-BKMJKUGQSA-N. The full InChI is InChI=1S/C27H20BrNO3/c1-29-15-22(16-10-12-18(28)13-11-16)26(14-17-6-2-3-7-19(17)23(26)30)27(29)24(31)20-8-4-5-9-21(20)25(27)32/h2-13,22H,14-15H2,1H3/t22-,26+/m0/s1.
What are the key properties of 4'-(4-Bromophenyl)-1'-methyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione?
4'-(4-Bromophenyl)-1'-methyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione has a molecular weight of 486.37 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-Bromophenyl)-1'-methyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione is sourced from PubChem (CID 139082281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).