dimethyl 5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indole-2,3-dicarboxylate

C26H23N3O8 — CID 66658109

About dimethyl 5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indole-2,3-dicarboxylate

dimethyl 5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indole-2,3-dicarboxylate (PubChem CID 66658109) has the molecular formula C26H23N3O8 and a molecular weight of 505.48 g/mol. Its IUPAC name is dimethyl 5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indole-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indole-2,3-dicarboxylate
• PubChem CID: 66658109
• Molecular Formula: C26H23N3O8
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.15
• IUPAC Name: dimethyl 5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indole-2,3-dicarboxylate
• SMILES: COC(=O)c1c(C(=O)OC)n(-c2ccc(OC(C)C)cc2)c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc12
• InChI: InChI=1S/C26H23N3O8/c1-15(2)36-18-8-5-16(6-9-18)28-21-11-10-19(37-22-12-7-17(14-27-22)29(32)33)13-20(21)23(25(30)34-3)24(28)26(31)35-4/h5-15H,1-4H3
• InChIKey: LVTGCVUIEUIIKW-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 132.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 dimethyl 5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indole-2,3-dicarboxylate?

The IUPAC name of dimethyl 5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indole-2,3-dicarboxylate (CID 66658109) is dimethyl 5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indole-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indole-2,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indole-2,3-dicarboxylate is COC(=O)c1c(C(=O)OC)n(-c2ccc(OC(C)C)cc2)c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc12.

What is the InChIKey of dimethyl 5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indole-2,3-dicarboxylate?

The InChIKey is LVTGCVUIEUIIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O8/c1-15(2)36-18-8-5-16(6-9-18)28-21-11-10-19(37-22-12-7-17(14-27-22)29(32)33)13-20(21)23(25(30)34-3)24(28)26(31)35-4/h5-15H,1-4H3.

What are the key properties of dimethyl 5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indole-2,3-dicarboxylate?

dimethyl 5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indole-2,3-dicarboxylate has a molecular weight of 505.48 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indole-2,3-dicarboxylate is sourced from PubChem (CID 66658109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).