5-[(2E)-2-[3-benzyl-3-methyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C34H34N4O5S — CID 145162737

About 5-[(2E)-2-[3-benzyl-3-methyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(2E)-2-[3-benzyl-3-methyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 145162737) has the molecular formula C34H34N4O5S and a molecular weight of 610.74 g/mol. Its IUPAC name is 5-[(2E)-2-[3-benzyl-3-methyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(2E)-2-[3-benzyl-3-methyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 145162737
• Molecular Formula: C34H34N4O5S
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.22
• IUPAC Name: 5-[(2E)-2-[3-benzyl-3-methyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCN1C(=O)C(=C/C=C2/N(CCOc3ccccc3)c3ccc([N+](=O)[O-])cc3C2(C)Cc2ccccc2)C(=O)N(CC)C1=S
• InChI: InChI=1S/C34H34N4O5S/c1-4-35-31(39)27(32(40)36(5-2)33(35)44)17-19-30-34(3,23-24-12-8-6-9-13-24)28-22-25(38(41)42)16-18-29(28)37(30)20-21-43-26-14-10-7-11-15-26/h6-19,22H,4-5,20-21,23H2,1-3H3/b30-19+
• InChIKey: UYCGDHGPNTZCPZ-NDZAJKAJSA-N
• XLogP: 5.80
• TPSA: 96.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[3-benzyl-3-methyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(2E)-2-[3-benzyl-3-methyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 145162737) is 5-[(2E)-2-[3-benzyl-3-methyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[(2E)-2-[3-benzyl-3-methyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[(2E)-2-[3-benzyl-3-methyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=C/C=C2/N(CCOc3ccccc3)c3ccc([N+](=O)[O-])cc3C2(C)Cc2ccccc2)C(=O)N(CC)C1=S.

What is the InChIKey of 5-[(2E)-2-[3-benzyl-3-methyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is UYCGDHGPNTZCPZ-NDZAJKAJSA-N. The full InChI is InChI=1S/C34H34N4O5S/c1-4-35-31(39)27(32(40)36(5-2)33(35)44)17-19-30-34(3,23-24-12-8-6-9-13-24)28-22-25(38(41)42)16-18-29(28)37(30)20-21-43-26-14-10-7-11-15-26/h6-19,22H,4-5,20-21,23H2,1-3H3/b30-19+.

What are the key properties of 5-[(2E)-2-[3-benzyl-3-methyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[(2E)-2-[3-benzyl-3-methyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 610.74 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E)-2-[3-benzyl-3-methyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 145162737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).