4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide

C₁₉H₂₀N₄O₇S — CID 141488592

About 4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide

4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide (PubChem CID 141488592) has the molecular formula C₁₉H₂₀N₄O₇S and a molecular weight of 448.46 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
• PubChem CID: 141488592
• Molecular Formula: C₁₉H₂₀N₄O₇S
• Molecular Weight: 448.46 g/mol
• Exact Mass: 448.11
• IUPAC Name: 4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
• SMILES: COCCNc1ccc([N+](=O)[O-])c2[nH]c(C(=O)NS(=O)(=O)c3ccc(OC)cc3)cc12
• InChI: InChI=1S/C19H20N4O7S/c1-29-10-9-20-15-7-8-17(23(25)26)18-14(15)11-16(21-18)19(24)22-31(27,28)13-5-3-12(30-2)4-6-13/h3-8,11,20-21H,9-10H2,1-2H3,(H,22,24)
• InChIKey: SELZERQMTVCYKN-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 152.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.46
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide?

The IUPAC name of 4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide (CID 141488592) is 4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide.

What is the SMILES notation for 4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide?

The canonical SMILES for 4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide is COCCNc1ccc([N+](=O)[O-])c2[nH]c(C(=O)NS(=O)(=O)c3ccc(OC)cc3)cc12.

What is the InChIKey of 4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide?

The InChIKey is SELZERQMTVCYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O7S/c1-29-10-9-20-15-7-8-17(23(25)26)18-14(15)11-16(21-18)19(24)22-31(27,28)13-5-3-12(30-2)4-6-13/h3-8,11,20-21H,9-10H2,1-2H3,(H,22,24).

What are the key properties of 4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide?

4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide has a molecular weight of 448.46 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 141488592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141488592 — identifiers, structure, computed properties (public domain)

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