3''-(4-Bromobenzylidene)-4'-(4-bromophenyl)-1'-methylindan-2-spiro-2'-pyrrolidine-3'-spiro-1''-cyclohexane-1,3,2''-trione

C31H25Br2NO3 — CID 139070834

IUPAC—
SMILESCN1C[C@H](c2ccc(Br)cc2)[C@]2(CCC/C(=C\c3ccc(Br)cc3)C2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C31H25Br2NO3/c1-34-18-26(20-10-14-23(33)15-11-20)30(31(34)28(36)24-6-2-3-7-25(24)29(31)37)16-4-5-21(27(30)35)17-19-8-12-22(32)13-9-19/h2-3,6-15,17,26H,4-5,16,18H2,1H3/b21-17+/t26-,30+/m1/s1
InChIKeyPUGWGTXDVYDDRN-ZZYJDCKBSA-N
MW619.35 g/mol
LogP6.88
Rot. Bonds2

About 3''-(4-Bromobenzylidene)-4'-(4-bromophenyl)-1'-methylindan-2-spiro-2'-pyrrolidine-3'-spiro-1''-cyclohexane-1,3,2''-trione

3''-(4-Bromobenzylidene)-4'-(4-bromophenyl)-1'-methylindan-2-spiro-2'-pyrrolidine-3'-spiro-1''-cyclohexane-1,3,2''-trione (PubChem CID 139070834) has the molecular formula C31H25Br2NO3 and a molecular weight of 619.35 g/mol.

Molecular Properties

Compound Name3''-(4-Bromobenzylidene)-4'-(4-bromophenyl)-1'-methylindan-2-spiro-2'-pyrrolidine-3'-spiro-1''-cyclohexane-1,3,2''-trione
PubChem CID139070834
Molecular FormulaC31H25Br2NO3
Molecular Weight619.35 g/mol
Exact Mass617.02
IUPAC Name—
SMILESCN1C[C@H](c2ccc(Br)cc2)[C@]2(CCC/C(=C\c3ccc(Br)cc3)C2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C31H25Br2NO3/c1-34-18-26(20-10-14-23(33)15-11-20)30(31(34)28(36)24-6-2-3-7-25(24)29(31)37)16-4-5-21(27(30)35)17-19-8-12-22(32)13-9-19/h2-3,6-15,17,26H,4-5,16,18H2,1H3/b21-17+/t26-,30+/m1/s1
InChIKeyPUGWGTXDVYDDRN-ZZYJDCKBSA-N
XLogP6.88
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.35
LogP ≤ 56.88
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3''-(4-Bromobenzylidene)-4'-(4-bromophenyl)-1'-methylindan-2-spiro-2'-pyrrolidine-3'-spiro-1''-cyclohexane-1,3,2''-trione?
The IUPAC name of 3''-(4-Bromobenzylidene)-4'-(4-bromophenyl)-1'-methylindan-2-spiro-2'-pyrrolidine-3'-spiro-1''-cyclohexane-1,3,2''-trione (CID 139070834) is not available.
What is the SMILES notation for 3''-(4-Bromobenzylidene)-4'-(4-bromophenyl)-1'-methylindan-2-spiro-2'-pyrrolidine-3'-spiro-1''-cyclohexane-1,3,2''-trione?
The canonical SMILES for 3''-(4-Bromobenzylidene)-4'-(4-bromophenyl)-1'-methylindan-2-spiro-2'-pyrrolidine-3'-spiro-1''-cyclohexane-1,3,2''-trione is CN1C[C@H](c2ccc(Br)cc2)[C@]2(CCC/C(=C\c3ccc(Br)cc3)C2=O)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of 3''-(4-Bromobenzylidene)-4'-(4-bromophenyl)-1'-methylindan-2-spiro-2'-pyrrolidine-3'-spiro-1''-cyclohexane-1,3,2''-trione?
The InChIKey is PUGWGTXDVYDDRN-ZZYJDCKBSA-N. The full InChI is InChI=1S/C31H25Br2NO3/c1-34-18-26(20-10-14-23(33)15-11-20)30(31(34)28(36)24-6-2-3-7-25(24)29(31)37)16-4-5-21(27(30)35)17-19-8-12-22(32)13-9-19/h2-3,6-15,17,26H,4-5,16,18H2,1H3/b21-17+/t26-,30+/m1/s1.
What are the key properties of 3''-(4-Bromobenzylidene)-4'-(4-bromophenyl)-1'-methylindan-2-spiro-2'-pyrrolidine-3'-spiro-1''-cyclohexane-1,3,2''-trione?
3''-(4-Bromobenzylidene)-4'-(4-bromophenyl)-1'-methylindan-2-spiro-2'-pyrrolidine-3'-spiro-1''-cyclohexane-1,3,2''-trione has a molecular weight of 619.35 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3''-(4-Bromobenzylidene)-4'-(4-bromophenyl)-1'-methylindan-2-spiro-2'-pyrrolidine-3'-spiro-1''-cyclohexane-1,3,2''-trione is sourced from PubChem (CID 139070834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).