6-[2-methyl-4-[2-[methyl-[(5-nitro-3H-pyrrol-4-yl)methyl]amino]ethoxy]anilino]-1-(oxan-4-yl)-3H-pyrrolo[3,2-c]pyridin-2-one

C27H32N6O5 — CID 174150242

About 6-[2-methyl-4-[2-[methyl-[(5-nitro-3H-pyrrol-4-yl)methyl]amino]ethoxy]anilino]-1-(oxan-4-yl)-3H-pyrrolo[3,2-c]pyridin-2-one

6-[2-methyl-4-[2-[methyl-[(5-nitro-3H-pyrrol-4-yl)methyl]amino]ethoxy]anilino]-1-(oxan-4-yl)-3H-pyrrolo[3,2-c]pyridin-2-one (PubChem CID 174150242) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is 6-[2-methyl-4-[2-[methyl-[(5-nitro-3H-pyrrol-4-yl)methyl]amino]ethoxy]anilino]-1-(oxan-4-yl)-3H-pyrrolo[3,2-c]pyridin-2-one.

Molecular Properties

• Compound Name: 6-[2-methyl-4-[2-[methyl-[(5-nitro-3H-pyrrol-4-yl)methyl]amino]ethoxy]anilino]-1-(oxan-4-yl)-3H-pyrrolo[3,2-c]pyridin-2-one
• PubChem CID: 174150242
• Molecular Formula: C27H32N6O5
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.24
• IUPAC Name: 6-[2-methyl-4-[2-[methyl-[(5-nitro-3H-pyrrol-4-yl)methyl]amino]ethoxy]anilino]-1-(oxan-4-yl)-3H-pyrrolo[3,2-c]pyridin-2-one
• SMILES: Cc1cc(OCCN(C)CC2=C([N+](=O)[O-])N=CC2)ccc1Nc1cc2c(cn1)CC(=O)N2C1CCOCC1
• InChI: InChI=1S/C27H32N6O5/c1-18-13-22(38-12-9-31(2)17-19-5-8-28-27(19)33(35)36)3-4-23(18)30-25-15-24-20(16-29-25)14-26(34)32(24)21-6-10-37-11-7-21/h3-4,8,13,15-16,21H,5-7,9-12,14,17H2,1-2H3,(H,29,30)
• InChIKey: UAZILRZJZPFZTB-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 122.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.48
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 6-[2-methyl-4-[2-[methyl-[(5-nitro-3H-pyrrol-4-yl)methyl]amino]ethoxy]anilino]-1-(oxan-4-yl)-3H-pyrrolo[3,2-c]pyridin-2-one?

The IUPAC name of 6-[2-methyl-4-[2-[methyl-[(5-nitro-3H-pyrrol-4-yl)methyl]amino]ethoxy]anilino]-1-(oxan-4-yl)-3H-pyrrolo[3,2-c]pyridin-2-one (CID 174150242) is 6-[2-methyl-4-[2-[methyl-[(5-nitro-3H-pyrrol-4-yl)methyl]amino]ethoxy]anilino]-1-(oxan-4-yl)-3H-pyrrolo[3,2-c]pyridin-2-one.

What is the SMILES notation for 6-[2-methyl-4-[2-[methyl-[(5-nitro-3H-pyrrol-4-yl)methyl]amino]ethoxy]anilino]-1-(oxan-4-yl)-3H-pyrrolo[3,2-c]pyridin-2-one?

The canonical SMILES for 6-[2-methyl-4-[2-[methyl-[(5-nitro-3H-pyrrol-4-yl)methyl]amino]ethoxy]anilino]-1-(oxan-4-yl)-3H-pyrrolo[3,2-c]pyridin-2-one is Cc1cc(OCCN(C)CC2=C([N+](=O)[O-])N=CC2)ccc1Nc1cc2c(cn1)CC(=O)N2C1CCOCC1.

What is the InChIKey of 6-[2-methyl-4-[2-[methyl-[(5-nitro-3H-pyrrol-4-yl)methyl]amino]ethoxy]anilino]-1-(oxan-4-yl)-3H-pyrrolo[3,2-c]pyridin-2-one?

The InChIKey is UAZILRZJZPFZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-18-13-22(38-12-9-31(2)17-19-5-8-28-27(19)33(35)36)3-4-23(18)30-25-15-24-20(16-29-25)14-26(34)32(24)21-6-10-37-11-7-21/h3-4,8,13,15-16,21H,5-7,9-12,14,17H2,1-2H3,(H,29,30).

What are the key properties of 6-[2-methyl-4-[2-[methyl-[(5-nitro-3H-pyrrol-4-yl)methyl]amino]ethoxy]anilino]-1-(oxan-4-yl)-3H-pyrrolo[3,2-c]pyridin-2-one?

6-[2-methyl-4-[2-[methyl-[(5-nitro-3H-pyrrol-4-yl)methyl]amino]ethoxy]anilino]-1-(oxan-4-yl)-3H-pyrrolo[3,2-c]pyridin-2-one has a molecular weight of 520.59 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-methyl-4-[2-[methyl-[(5-nitro-3H-pyrrol-4-yl)methyl]amino]ethoxy]anilino]-1-(oxan-4-yl)-3H-pyrrolo[3,2-c]pyridin-2-one is sourced from PubChem (CID 174150242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).