ethyl 2-[2-[[5-(3-amino-1-methylindazol-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

C29H31N5O3 — CID 170559369

About ethyl 2-[2-[[5-(3-amino-1-methylindazol-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-(3-amino-1-methylindazol-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170559369) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(3-amino-1-methylindazol-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-(3-amino-1-methylindazol-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• PubChem CID: 170559369
• Molecular Formula: C29H31N5O3
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.24
• IUPAC Name: ethyl 2-[2-[[5-(3-amino-1-methylindazol-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3cccc4c(N)nn(C)c34)cc12
• InChI: InChI=1S/C29H31N5O3/c1-5-36-27(35)16-20-9-6-7-12-26(20)37-17-24-23-15-19(13-14-25(23)34(31-24)18(2)3)21-10-8-11-22-28(21)33(4)32-29(22)30/h6-15,18H,5,16-17H2,1-4H3,(H2,30,32)
• InChIKey: WPUFWGRSSOPNMK-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(3-amino-1-methylindazol-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[5-(3-amino-1-methylindazol-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (CID 170559369) is ethyl 2-[2-[[5-(3-amino-1-methylindazol-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[5-(3-amino-1-methylindazol-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[5-(3-amino-1-methylindazol-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3cccc4c(N)nn(C)c34)cc12.

What is the InChIKey of ethyl 2-[2-[[5-(3-amino-1-methylindazol-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The InChIKey is WPUFWGRSSOPNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-5-36-27(35)16-20-9-6-7-12-26(20)37-17-24-23-15-19(13-14-25(23)34(31-24)18(2)3)21-10-8-11-22-28(21)33(4)32-29(22)30/h6-15,18H,5,16-17H2,1-4H3,(H2,30,32).

What are the key properties of ethyl 2-[2-[[5-(3-amino-1-methylindazol-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

ethyl 2-[2-[[5-(3-amino-1-methylindazol-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 497.60 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-(3-amino-1-methylindazol-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170559369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).