ethyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-2-yl]-1H-indazole-5-carboximidate

C26H28N4O2 — CID 68980419

About ethyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-2-yl]-1H-indazole-5-carboximidate

ethyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-2-yl]-1H-indazole-5-carboximidate (PubChem CID 68980419) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is ethyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-2-yl]-1H-indazole-5-carboximidate.

Molecular Properties

• Compound Name: ethyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-2-yl]-1H-indazole-5-carboximidate
• PubChem CID: 68980419
• Molecular Formula: C26H28N4O2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.22
• IUPAC Name: ethyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-2-yl]-1H-indazole-5-carboximidate
• SMILES: [H]/N=C(\OCC)c1ccc2[nH]nc(-c3ccc4cc(OC[C@@H]5CCCN5C)ccc4c3)c2c1
• InChI: InChI=1S/C26H28N4O2/c1-3-31-26(27)20-9-11-24-23(15-20)25(29-28-24)19-7-6-18-14-22(10-8-17(18)13-19)32-16-21-5-4-12-30(21)2/h6-11,13-15,21,27H,3-5,12,16H2,1-2H3,(H,28,29)/b27-26-/t21-/m0/s1
• InChIKey: YHJBBIYUTRYGKD-UMQBKLLPSA-N
• XLogP: 5.22
• TPSA: 74.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-2-yl]-1H-indazole-5-carboximidate?

The IUPAC name of ethyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-2-yl]-1H-indazole-5-carboximidate (CID 68980419) is ethyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-2-yl]-1H-indazole-5-carboximidate.

What is the SMILES notation for ethyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-2-yl]-1H-indazole-5-carboximidate?

The canonical SMILES for ethyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-2-yl]-1H-indazole-5-carboximidate is [H]/N=C(\OCC)c1ccc2[nH]nc(-c3ccc4cc(OC[C@@H]5CCCN5C)ccc4c3)c2c1.

What is the InChIKey of ethyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-2-yl]-1H-indazole-5-carboximidate?

The InChIKey is YHJBBIYUTRYGKD-UMQBKLLPSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-3-31-26(27)20-9-11-24-23(15-20)25(29-28-24)19-7-6-18-14-22(10-8-17(18)13-19)32-16-21-5-4-12-30(21)2/h6-11,13-15,21,27H,3-5,12,16H2,1-2H3,(H,28,29)/b27-26-/t21-/m0/s1.

What are the key properties of ethyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-2-yl]-1H-indazole-5-carboximidate?

ethyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-2-yl]-1H-indazole-5-carboximidate has a molecular weight of 428.54 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-2-yl]-1H-indazole-5-carboximidate is sourced from PubChem (CID 68980419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).