[2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium

C18H17IN7O3+ — CID 177365095

About [2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium

[2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium (PubChem CID 177365095) has the molecular formula C18H17IN7O3+ and a molecular weight of 506.28 g/mol. Its IUPAC name is [2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium.

Molecular Properties

• Compound Name: [2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium
• PubChem CID: 177365095
• Molecular Formula: C18H17IN7O3+
• Molecular Weight: 506.28 g/mol
• Exact Mass: 506.04
• IUPAC Name: [2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium
• SMILES: C/C(=N\N=C(N)N)c1ccc(NC(=O)c2cc3cccc([N+](=O)I=O)c3[nH]2)cc1
• InChI: InChI=1S/C18H16IN7O3/c1-10(24-25-18(20)21)11-5-7-13(8-6-11)22-17(27)14-9-12-3-2-4-15(16(12)23-14)26(29)19-28/h2-9H,1H3,(H5-,20,21,22,23,24,25,27,28,29)/p+1
• InChIKey: TYIXYEOMYJAKDS-UHFFFAOYSA-O
• XLogP: 3.06
• TPSA: 158.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.28
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium?

The IUPAC name of [2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium (CID 177365095) is [2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium.

What is the SMILES notation for [2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium?

The canonical SMILES for [2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium is C/C(=N\N=C(N)N)c1ccc(NC(=O)c2cc3cccc([N+](=O)I=O)c3[nH]2)cc1.

What is the InChIKey of [2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium?

The InChIKey is TYIXYEOMYJAKDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16IN7O3/c1-10(24-25-18(20)21)11-5-7-13(8-6-11)22-17(27)14-9-12-3-2-4-15(16(12)23-14)26(29)19-28/h2-9H,1H3,(H5-,20,21,22,23,24,25,27,28,29)/p+1.

What are the key properties of [2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium?

[2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium has a molecular weight of 506.28 g/mol, XLogP of 3.06, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium is sourced from PubChem (CID 177365095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).