methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-pyridin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate

C26H23N3O5 — CID 19010474

About methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-pyridin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate

methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-pyridin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate (PubChem CID 19010474) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-pyridin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-pyridin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate
• PubChem CID: 19010474
• Molecular Formula: C26H23N3O5
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.16
• IUPAC Name: methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-pyridin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(Cc2cn(C/C=C/c3ccccn3)c3ccc([N+](=O)[O-])cc23)c(OC)c1
• InChI: InChI=1S/C26H23N3O5/c1-33-25-15-19(26(30)34-2)9-8-18(25)14-20-17-28(13-5-7-21-6-3-4-12-27-21)24-11-10-22(29(31)32)16-23(20)24/h3-12,15-17H,13-14H2,1-2H3/b7-5+
• InChIKey: ATHIIEZHJHNVID-FNORWQNLSA-N
• XLogP: 5.04
• TPSA: 96.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-pyridin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate?

The IUPAC name of methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-pyridin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate (CID 19010474) is methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-pyridin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate.

What is the SMILES notation for methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-pyridin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate?

The canonical SMILES for methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-pyridin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate is COC(=O)c1ccc(Cc2cn(C/C=C/c3ccccn3)c3ccc([N+](=O)[O-])cc23)c(OC)c1.

What is the InChIKey of methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-pyridin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate?

The InChIKey is ATHIIEZHJHNVID-FNORWQNLSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-33-25-15-19(26(30)34-2)9-8-18(25)14-20-17-28(13-5-7-21-6-3-4-12-27-21)24-11-10-22(29(31)32)16-23(20)24/h3-12,15-17H,13-14H2,1-2H3/b7-5+.

What are the key properties of methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-pyridin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate?

methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-pyridin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate has a molecular weight of 457.49 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-pyridin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate is sourced from PubChem (CID 19010474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).