Isonipecotic acid, 1-(5-nitro-3-indolylmethyl)-4-phenyl-, ethyl ester, hydrochloride

C23H26ClN3O4 — CID 18889

About Isonipecotic acid, 1-(5-nitro-3-indolylmethyl)-4-phenyl-, ethyl ester, hydrochloride

Isonipecotic acid, 1-(5-nitro-3-indolylmethyl)-4-phenyl-, ethyl ester, hydrochloride (PubChem CID 18889) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.90 g/mol. Its IUPAC name is ethyl 1-[(5-nitro-1H-indol-3-yl)methyl]-4-phenylpiperidin-1-ium-4-carboxylate chloride.

Molecular Properties

• Compound Name: Isonipecotic acid, 1-(5-nitro-3-indolylmethyl)-4-phenyl-, ethyl ester, hydrochloride
• PubChem CID: 18889
• Molecular Formula: C23H26ClN3O4
• Molecular Weight: 443.90 g/mol
• Exact Mass: 443.16
• IUPAC Name: ethyl 1-[(5-nitro-1H-indol-3-yl)methyl]-4-phenylpiperidin-1-ium-4-carboxylate chloride
• SMILES: CCOC(=O)C1(CC[NH+](CC1)CC2=CNC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4.[Cl-]
• InChIKey: MYVIZFHTFIPCTJ-UHFFFAOYSA-N
• XLogP: N/A
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: 608

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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