5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid

C₁₆H₁₂ClN₃O₅ — CID 141488480

About 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid

5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid (PubChem CID 141488480) has the molecular formula C₁₆H₁₂ClN₃O₅ and a molecular weight of 361.74 g/mol. Its IUPAC name is 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid
• PubChem CID: 141488480
• Molecular Formula: C₁₆H₁₂ClN₃O₅
• Molecular Weight: 361.74 g/mol
• Exact Mass: 361.05
• IUPAC Name: 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid
• SMILES: COc1cccc(Nc2c(Cl)cc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1
• InChI: InChI=1S/C16H12ClN3O5/c1-25-9-4-2-3-8(5-9)18-14-10-6-12(16(21)22)19-15(10)13(20(23)24)7-11(14)17/h2-7,18-19H,1H3,(H,21,22)
• InChIKey: SOHCRWNXNILAGQ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 117.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.74
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid?

The IUPAC name of 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid (CID 141488480) is 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid is COc1cccc(Nc2c(Cl)cc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1.

What is the InChIKey of 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid?

The InChIKey is SOHCRWNXNILAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O5/c1-25-9-4-2-3-8(5-9)18-14-10-6-12(16(21)22)19-15(10)13(20(23)24)7-11(14)17/h2-7,18-19H,1H3,(H,21,22).

What are the key properties of 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid?

5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid has a molecular weight of 361.74 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 141488480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141488480 — identifiers, structure, computed properties (public domain)

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