1-(4-methoxyphenyl)-6-[2-methyl-4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]anilino]-3H-pyrrolo[3,2-c]pyridin-2-one

C26H24N6O5 — CID 174150236

About 1-(4-methoxyphenyl)-6-[2-methyl-4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]anilino]-3H-pyrrolo[3,2-c]pyridin-2-one

1-(4-methoxyphenyl)-6-[2-methyl-4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]anilino]-3H-pyrrolo[3,2-c]pyridin-2-one (PubChem CID 174150236) has the molecular formula C26H24N6O5 and a molecular weight of 500.52 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-6-[2-methyl-4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]anilino]-3H-pyrrolo[3,2-c]pyridin-2-one.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-6-[2-methyl-4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]anilino]-3H-pyrrolo[3,2-c]pyridin-2-one
• PubChem CID: 174150236
• Molecular Formula: C26H24N6O5
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.18
• IUPAC Name: 1-(4-methoxyphenyl)-6-[2-methyl-4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]anilino]-3H-pyrrolo[3,2-c]pyridin-2-one
• SMILES: COc1ccc(N2C(=O)Cc3cnc(Nc4ccc(OCc5cnc([N+](=O)[O-])n5C)cc4C)cc32)cc1
• InChI: InChI=1S/C26H24N6O5/c1-16-10-21(37-15-19-14-28-26(30(19)2)32(34)35)8-9-22(16)29-24-12-23-17(13-27-24)11-25(33)31(23)18-4-6-20(36-3)7-5-18/h4-10,12-14H,11,15H2,1-3H3,(H,27,29)
• InChIKey: GGEQYCMWUPRHQW-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 124.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 1-(4-methoxyphenyl)-6-[2-methyl-4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]anilino]-3H-pyrrolo[3,2-c]pyridin-2-one?

The IUPAC name of 1-(4-methoxyphenyl)-6-[2-methyl-4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]anilino]-3H-pyrrolo[3,2-c]pyridin-2-one (CID 174150236) is 1-(4-methoxyphenyl)-6-[2-methyl-4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]anilino]-3H-pyrrolo[3,2-c]pyridin-2-one.

What is the SMILES notation for 1-(4-methoxyphenyl)-6-[2-methyl-4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]anilino]-3H-pyrrolo[3,2-c]pyridin-2-one?

The canonical SMILES for 1-(4-methoxyphenyl)-6-[2-methyl-4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]anilino]-3H-pyrrolo[3,2-c]pyridin-2-one is COc1ccc(N2C(=O)Cc3cnc(Nc4ccc(OCc5cnc([N+](=O)[O-])n5C)cc4C)cc32)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)-6-[2-methyl-4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]anilino]-3H-pyrrolo[3,2-c]pyridin-2-one?

The InChIKey is GGEQYCMWUPRHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O5/c1-16-10-21(37-15-19-14-28-26(30(19)2)32(34)35)8-9-22(16)29-24-12-23-17(13-27-24)11-25(33)31(23)18-4-6-20(36-3)7-5-18/h4-10,12-14H,11,15H2,1-3H3,(H,27,29).

What are the key properties of 1-(4-methoxyphenyl)-6-[2-methyl-4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]anilino]-3H-pyrrolo[3,2-c]pyridin-2-one?

1-(4-methoxyphenyl)-6-[2-methyl-4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]anilino]-3H-pyrrolo[3,2-c]pyridin-2-one has a molecular weight of 500.52 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-6-[2-methyl-4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]anilino]-3H-pyrrolo[3,2-c]pyridin-2-one is sourced from PubChem (CID 174150236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).