6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide

C21H23N7O3 — CID 74391164

About 6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide

6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide (PubChem CID 74391164) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide
• PubChem CID: 74391164
• Molecular Formula: C21H23N7O3
• Molecular Weight: 421.46 g/mol
• Exact Mass: 421.19
• IUPAC Name: 6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cc2cc(C(=O)Nc3ccc(C(C)=NN=C(N)N)cc3)[nH]c2cc1NC(C)=O
• InChI: InChI=1S/C21H23N7O3/c1-11(27-28-21(22)23)13-4-6-15(7-5-13)25-20(30)18-8-14-9-19(31-3)17(24-12(2)29)10-16(14)26-18/h4-10,26H,1-3H3,(H,24,29)(H,25,30)(H4,22,23,28)
• InChIKey: JJUAXWIGZIIJNV-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 159.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.46
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	5
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide?

The IUPAC name of 6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide (CID 74391164) is 6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for 6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for 6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide is COc1cc2cc(C(=O)Nc3ccc(C(C)=NN=C(N)N)cc3)[nH]c2cc1NC(C)=O.

What is the InChIKey of 6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide?

The InChIKey is JJUAXWIGZIIJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-11(27-28-21(22)23)13-4-6-15(7-5-13)25-20(30)18-8-14-9-19(31-3)17(24-12(2)29)10-16(14)26-18/h4-10,26H,1-3H3,(H,24,29)(H,25,30)(H4,22,23,28).

What are the key properties of 6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide?

6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 74391164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).