(5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium

C₁₇H₁₇N₄O₄- — CID 90258888

About (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium

(5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium (PubChem CID 90258888) has the molecular formula C₁₇H₁₇N₄O₄- and a molecular weight of 341.35 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium.

Molecular Properties

• Compound Name: (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium
• PubChem CID: 90258888
• Molecular Formula: C₁₇H₁₇N₄O₄-
• Molecular Weight: 341.35 g/mol
• Exact Mass: 341.13
• IUPAC Name: (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium
• SMILES: COC(=O)c1cc2cc([N+]([O-])([O-])Cc3cc(N)ccc3C)cnc2[nH]1
• InChI: InChI=1S/C17H17N4O4/c1-10-3-4-13(18)5-12(10)9-21(23,24)14-6-11-7-15(17(22)25-2)20-16(11)19-8-14/h3-8H,9,18H2,1-2H3,(H,19,20)/q-1
• InChIKey: OSUHTMWEOBJCQM-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.35
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium?

The IUPAC name of (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium (CID 90258888) is (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium.

What is the SMILES notation for (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium?

The canonical SMILES for (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium is COC(=O)c1cc2cc([N+]([O-])([O-])Cc3cc(N)ccc3C)cnc2[nH]1.

What is the InChIKey of (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium?

The InChIKey is OSUHTMWEOBJCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N4O4/c1-10-3-4-13(18)5-12(10)9-21(23,24)14-6-11-7-15(17(22)25-2)20-16(11)19-8-14/h3-8H,9,18H2,1-2H3,(H,19,20)/q-1.

What are the key properties of (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium?

(5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium has a molecular weight of 341.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium is sourced from PubChem (CID 90258888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90258888 — identifiers, structure, computed properties (public domain)

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