methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate

C25H21N3O9 — CID 129406683

About methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate

methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate (PubChem CID 129406683) has the molecular formula C25H21N3O9 and a molecular weight of 507.46 g/mol. Its IUPAC name is methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate
• PubChem CID: 129406683
• Molecular Formula: C25H21N3O9
• Molecular Weight: 507.46 g/mol
• Exact Mass: 507.13
• IUPAC Name: methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate
• SMILES: COC(=O)[C@H]1Cc2ccc([N+](=O)[O-])cc2N1C(=O)c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H21N3O9/c1-35-22-12-18(20(28(33)34)13-23(22)37-14-15-6-4-3-5-7-15)24(29)26-19-11-17(27(31)32)9-8-16(19)10-21(26)25(30)36-2/h3-9,11-13,21H,10,14H2,1-2H3/t21-/m1/s1
• InChIKey: HYOWBZKZJBSGIN-OAQYLSRUSA-N
• XLogP: 3.84
• TPSA: 151.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.46
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate?

The IUPAC name of methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate (CID 129406683) is methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate.

What is the SMILES notation for methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate?

The canonical SMILES for methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate is COC(=O)[C@H]1Cc2ccc([N+](=O)[O-])cc2N1C(=O)c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-].

What is the InChIKey of methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate?

The InChIKey is HYOWBZKZJBSGIN-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21N3O9/c1-35-22-12-18(20(28(33)34)13-23(22)37-14-15-6-4-3-5-7-15)24(29)26-19-11-17(27(31)32)9-8-16(19)10-21(26)25(30)36-2/h3-9,11-13,21H,10,14H2,1-2H3/t21-/m1/s1.

What are the key properties of methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate?

methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate has a molecular weight of 507.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 129406683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).