ethyl 2-[5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetate

C26H25N3O6 — CID 141151394

About ethyl 2-[5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetate

ethyl 2-[5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetate (PubChem CID 141151394) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is ethyl 2-[5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetate
• PubChem CID: 141151394
• Molecular Formula: C26H25N3O6
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.17
• IUPAC Name: ethyl 2-[5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetate
• SMILES: CCOC(=O)Cc1cc2cc(Oc3ccc([N+](=O)[O-])cn3)ccc2n1-c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C26H25N3O6/c1-4-33-26(30)15-21-13-18-14-23(35-25-12-7-20(16-27-25)29(31)32)10-11-24(18)28(21)19-5-8-22(9-6-19)34-17(2)3/h5-14,16-17H,4,15H2,1-3H3
• InChIKey: HSVNLHGTNGLRPP-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 105.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 ethyl 2-[5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetate?

The IUPAC name of ethyl 2-[5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetate (CID 141151394) is ethyl 2-[5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetate?

The canonical SMILES for ethyl 2-[5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetate is CCOC(=O)Cc1cc2cc(Oc3ccc([N+](=O)[O-])cn3)ccc2n1-c1ccc(OC(C)C)cc1.

What is the InChIKey of ethyl 2-[5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetate?

The InChIKey is HSVNLHGTNGLRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-4-33-26(30)15-21-13-18-14-23(35-25-12-7-20(16-27-25)29(31)32)10-11-24(18)28(21)19-5-8-22(9-6-19)34-17(2)3/h5-14,16-17H,4,15H2,1-3H3.

What are the key properties of ethyl 2-[5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetate?

ethyl 2-[5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetate has a molecular weight of 475.50 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetate is sourced from PubChem (CID 141151394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).