5-amidinoindole 1

C₂₃H₂₁N₅O₃S — CID 15511974

About 5-amidinoindole 1

5-amidinoindole 1 (PubChem CID 15511974) has the molecular formula C₂₃H₂₁N₅O₃S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 5-amidinoindole 1
• PubChem CID: 15511974
• Molecular Formula: C₂₃H₂₁N₅O₃S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.14
• IUPAC Name: 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
• SMILES: [H]/N=C(\N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
• InChI: InChI=1S/C23H21N5O3S/c24-23(25)15-7-10-20-19(11-15)16(13-27-20)12-22(29)28-17-8-5-14(6-9-17)18-3-1-2-4-21(18)32(26,30)31/h1-11,13,27H,12H2,(H3,24,25)(H,28,29)(H2,26,30,31)
• InChIKey: HTUXSSSIXKJFED-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 154.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amidinoindole 1?

The IUPAC name of 5-amidinoindole 1 (CID 15511974) is 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide.

What is the SMILES notation for 5-amidinoindole 1?

The canonical SMILES for 5-amidinoindole 1 is [H]/N=C(\N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1.

What is the InChIKey of 5-amidinoindole 1?

The InChIKey is HTUXSSSIXKJFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c24-23(25)15-7-10-20-19(11-15)16(13-27-20)12-22(29)28-17-8-5-14(6-9-17)18-3-1-2-4-21(18)32(26,30)31/h1-11,13,27H,12H2,(H3,24,25)(H,28,29)(H2,26,30,31).

What are the key properties of 5-amidinoindole 1?

5-amidinoindole 1 has a molecular weight of 447.52 g/mol, XLogP of 2.95, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amidinoindole 1 is sourced from PubChem (CID 15511974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15511974 — identifiers, structure, computed properties (public domain)

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