2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1-azaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde

C39H44N2O5 — CID 163008372

About 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1-azaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde

2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1-azaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde (PubChem CID 163008372) has the molecular formula C39H44N2O5 and a molecular weight of 620.79 g/mol. Its IUPAC name is 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1-azaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde.

Molecular Properties

• Compound Name: 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1-azaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde
• PubChem CID: 163008372
• Molecular Formula: C39H44N2O5
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.33
• IUPAC Name: 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1-azaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde
• SMILES: C=CC(C)(C)c1[nH]c2ccccc2c1C=C1CC(=O)C2(CC(C)C=CC2CCc2c(O)cc(CC=C(C)C)c(O)c2C=O)NC1=O
• InChI: InChI=1S/C39H44N2O5/c1-7-38(5,6)36-30(28-10-8-9-11-32(28)40-36)18-26-20-34(44)39(41-37(26)46)21-24(4)13-15-27(39)16-17-29-31(22-42)35(45)25(19-33(29)43)14-12-23(2)3/h7-13,15,18-19,22,24,27,40,43,45H,1,14,16-17,20-21H2,2-6H3,(H,41,46)
• InChIKey: LZHZJOFIQUCCEO-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 119.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1-azaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde?

The IUPAC name of 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1-azaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde (CID 163008372) is 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1-azaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde.

What is the SMILES notation for 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1-azaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde?

The canonical SMILES for 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1-azaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde is C=CC(C)(C)c1[nH]c2ccccc2c1C=C1CC(=O)C2(CC(C)C=CC2CCc2c(O)cc(CC=C(C)C)c(O)c2C=O)NC1=O.

What is the InChIKey of 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1-azaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde?

The InChIKey is LZHZJOFIQUCCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2O5/c1-7-38(5,6)36-30(28-10-8-9-11-32(28)40-36)18-26-20-34(44)39(41-37(26)46)21-24(4)13-15-27(39)16-17-29-31(22-42)35(45)25(19-33(29)43)14-12-23(2)3/h7-13,15,18-19,22,24,27,40,43,45H,1,14,16-17,20-21H2,2-6H3,(H,41,46).

What are the key properties of 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1-azaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde?

2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1-azaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde has a molecular weight of 620.79 g/mol, XLogP of 7.42, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[2-[8-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1-azaspiro[5.5]undec-9-en-11-yl]ethyl]benzaldehyde is sourced from PubChem (CID 163008372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).