[4-[[[5-(dimethylamino)-3-phenyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate

C33H29N5O6 — CID 126401778

About [4-[[[5-(dimethylamino)-3-phenyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate

[4-[[[5-(dimethylamino)-3-phenyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate (PubChem CID 126401778) has the molecular formula C33H29N5O6 and a molecular weight of 591.62 g/mol. Its IUPAC name is [4-[[[5-(dimethylamino)-3-phenyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [4-[[[5-(dimethylamino)-3-phenyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
• PubChem CID: 126401778
• Molecular Formula: C33H29N5O6
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.21
• IUPAC Name: [4-[[[5-(dimethylamino)-3-phenyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3ccc(N(C)C)cc3c2-c2ccccc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C33H29N5O6/c1-4-43-29-18-21(10-17-28(29)44-33(40)23-11-13-24(14-12-23)38(41)42)20-34-36-32(39)31-30(22-8-6-5-7-9-22)26-19-25(37(2)3)15-16-27(26)35-31/h5-20,35H,4H2,1-3H3,(H,36,39)
• InChIKey: HRNLKCGFIGHNNY-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 139.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[5-(dimethylamino)-3-phenyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?

The IUPAC name of [4-[[[5-(dimethylamino)-3-phenyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate (CID 126401778) is [4-[[[5-(dimethylamino)-3-phenyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate.

What is the SMILES notation for [4-[[[5-(dimethylamino)-3-phenyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?

The canonical SMILES for [4-[[[5-(dimethylamino)-3-phenyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3ccc(N(C)C)cc3c2-c2ccccc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [4-[[[5-(dimethylamino)-3-phenyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?

The InChIKey is HRNLKCGFIGHNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O6/c1-4-43-29-18-21(10-17-28(29)44-33(40)23-11-13-24(14-12-23)38(41)42)20-34-36-32(39)31-30(22-8-6-5-7-9-22)26-19-25(37(2)3)15-16-27(26)35-31/h5-20,35H,4H2,1-3H3,(H,36,39).

What are the key properties of [4-[[[5-(dimethylamino)-3-phenyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?

[4-[[[5-(dimethylamino)-3-phenyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate has a molecular weight of 591.62 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[5-(dimethylamino)-3-phenyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 126401778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).