ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

C31H31N3O3 — CID 170559404

About ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170559404) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• PubChem CID: 170559404
• Molecular Formula: C31H31N3O3
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.24
• IUPAC Name: ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3ccc4cccc(N)c4c3)cc12
• InChI: InChI=1S/C31H31N3O3/c1-4-36-31(35)18-24-8-5-6-11-30(24)37-19-28-26-17-23(14-15-29(26)34(33-28)20(2)3)22-13-12-21-9-7-10-27(32)25(21)16-22/h5-17,20H,4,18-19,32H2,1-3H3
• InChIKey: ULIAOTMLWNKGHD-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (CID 170559404) is ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3ccc4cccc(N)c4c3)cc12.

What is the InChIKey of ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The InChIKey is ULIAOTMLWNKGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-4-36-31(35)18-24-8-5-6-11-30(24)37-19-28-26-17-23(14-15-29(26)34(33-28)20(2)3)22-13-12-21-9-7-10-27(32)25(21)16-22/h5-17,20H,4,18-19,32H2,1-3H3.

What are the key properties of ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 493.61 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170559404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).