ethyl 2-[2-[[5-(3-formamidophenyl)-1-propan-2-ylindazol-3-yl]methoxy]-4-methoxyphenyl]acetate

C29H31N3O5 — CID 175498768

About ethyl 2-[2-[[5-(3-formamidophenyl)-1-propan-2-ylindazol-3-yl]methoxy]-4-methoxyphenyl]acetate

ethyl 2-[2-[[5-(3-formamidophenyl)-1-propan-2-ylindazol-3-yl]methoxy]-4-methoxyphenyl]acetate (PubChem CID 175498768) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(3-formamidophenyl)-1-propan-2-ylindazol-3-yl]methoxy]-4-methoxyphenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-(3-formamidophenyl)-1-propan-2-ylindazol-3-yl]methoxy]-4-methoxyphenyl]acetate
• PubChem CID: 175498768
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: ethyl 2-[2-[[5-(3-formamidophenyl)-1-propan-2-ylindazol-3-yl]methoxy]-4-methoxyphenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(OC)cc1OCc1nn(C(C)C)c2ccc(-c3cccc(NC=O)c3)cc12
• InChI: InChI=1S/C29H31N3O5/c1-5-36-29(34)15-22-9-11-24(35-4)16-28(22)37-17-26-25-14-21(10-12-27(25)32(31-26)19(2)3)20-7-6-8-23(13-20)30-18-33/h6-14,16,18-19H,5,15,17H2,1-4H3,(H,30,33)
• InChIKey: BNVOSRBUECUSDJ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(3-formamidophenyl)-1-propan-2-ylindazol-3-yl]methoxy]-4-methoxyphenyl]acetate?

The IUPAC name of ethyl 2-[2-[[5-(3-formamidophenyl)-1-propan-2-ylindazol-3-yl]methoxy]-4-methoxyphenyl]acetate (CID 175498768) is ethyl 2-[2-[[5-(3-formamidophenyl)-1-propan-2-ylindazol-3-yl]methoxy]-4-methoxyphenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[5-(3-formamidophenyl)-1-propan-2-ylindazol-3-yl]methoxy]-4-methoxyphenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[5-(3-formamidophenyl)-1-propan-2-ylindazol-3-yl]methoxy]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)cc1OCc1nn(C(C)C)c2ccc(-c3cccc(NC=O)c3)cc12.

What is the InChIKey of ethyl 2-[2-[[5-(3-formamidophenyl)-1-propan-2-ylindazol-3-yl]methoxy]-4-methoxyphenyl]acetate?

The InChIKey is BNVOSRBUECUSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-5-36-29(34)15-22-9-11-24(35-4)16-28(22)37-17-26-25-14-21(10-12-27(25)32(31-26)19(2)3)20-7-6-8-23(13-20)30-18-33/h6-14,16,18-19H,5,15,17H2,1-4H3,(H,30,33).

What are the key properties of ethyl 2-[2-[[5-(3-formamidophenyl)-1-propan-2-ylindazol-3-yl]methoxy]-4-methoxyphenyl]acetate?

ethyl 2-[2-[[5-(3-formamidophenyl)-1-propan-2-ylindazol-3-yl]methoxy]-4-methoxyphenyl]acetate has a molecular weight of 501.58 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-(3-formamidophenyl)-1-propan-2-ylindazol-3-yl]methoxy]-4-methoxyphenyl]acetate is sourced from PubChem (CID 175498768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).