methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-5-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C32H33FN2O6 — CID 86722118

About methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-5-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-5-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86722118) has the molecular formula C32H33FN2O6 and a molecular weight of 560.62 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-5-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-5-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 86722118
• Molecular Formula: C32H33FN2O6
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.23
• IUPAC Name: methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-5-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc6c(cnn6CCC(C)(C)O)c5)ccc(F)c43)ccc21
• InChI: InChI=1S/C32H33FN2O6/c1-32(2,37)12-13-35-26-9-5-21(14-19(26)17-34-35)40-27-11-8-25(33)31-24(27)7-10-28(31)41-22-4-6-23-20(15-30(36)38-3)18-39-29(23)16-22/h4-6,8-9,11,14,16-17,20,28,37H,7,10,12-13,15,18H2,1-3H3/t20-,28-/m1/s1
• InChIKey: ZOAWIWJSJLKKIC-PIIWDFAUSA-N
• XLogP: 6.23
• TPSA: 92.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-5-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-5-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86722118) is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-5-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-5-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-5-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc6c(cnn6CCC(C)(C)O)c5)ccc(F)c43)ccc21.

What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-5-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is ZOAWIWJSJLKKIC-PIIWDFAUSA-N. The full InChI is InChI=1S/C32H33FN2O6/c1-32(2,37)12-13-35-26-9-5-21(14-19(26)17-34-35)40-27-11-8-25(33)31-24(27)7-10-28(31)41-22-4-6-23-20(15-30(36)38-3)18-39-29(23)16-22/h4-6,8-9,11,14,16-17,20,28,37H,7,10,12-13,15,18H2,1-3H3/t20-,28-/m1/s1.

What are the key properties of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-5-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-5-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 560.62 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[1-(3-hydroxy-3-methylbutyl)indazol-5-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86722118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).