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

C33H35FN4O5 — CID 86697278

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

methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86697278) has the molecular formula C33H35FN4O5 and a molecular weight of 586.66 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)tetrazol-5-yl]-2,6-dimethylphenyl]-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-[4-[2-(1-hydroxy-2-methylpropan-2-yl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 86697278
• Molecular Formula: C33H35FN4O5
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.26
• IUPAC Name: methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)tetrazol-5-yl]-2,6-dimethylphenyl]-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(-c5c(C)cc(-c6nnn(C(C)(C)CO)n6)cc5C)ccc(F)c43)ccc21
• InChI: InChI=1S/C33H35FN4O5/c1-18-12-20(32-35-37-38(36-32)33(3,4)17-39)13-19(2)30(18)24-8-10-26(34)31-25(24)9-11-27(31)43-22-6-7-23-21(14-29(40)41-5)16-42-28(23)15-22/h6-8,10,12-13,15,21,27,39H,9,11,14,16-17H2,1-5H3/t21-,27-/m1/s1
• InChIKey: JSOFQQWUQUKQAO-JIPXPUAJSA-N
• XLogP: 5.60
• TPSA: 108.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)tetrazol-5-yl]-2,6-dimethylphenyl]-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-[4-[2-(1-hydroxy-2-methylpropan-2-yl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86697278) is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)tetrazol-5-yl]-2,6-dimethylphenyl]-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-[4-[2-(1-hydroxy-2-methylpropan-2-yl)tetrazol-5-yl]-2,6-dimethylphenyl]-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-[4-[2-(1-hydroxy-2-methylpropan-2-yl)tetrazol-5-yl]-2,6-dimethylphenyl]-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(-c5c(C)cc(-c6nnn(C(C)(C)CO)n6)cc5C)ccc(F)c43)ccc21.

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

The InChIKey is JSOFQQWUQUKQAO-JIPXPUAJSA-N. The full InChI is InChI=1S/C33H35FN4O5/c1-18-12-20(32-35-37-38(36-32)33(3,4)17-39)13-19(2)30(18)24-8-10-26(34)31-25(24)9-11-27(31)43-22-6-7-23-21(14-29(40)41-5)16-42-28(23)15-22/h6-8,10,12-13,15,21,27,39H,9,11,14,16-17H2,1-5H3/t21-,27-/m1/s1.

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

methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 586.66 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86697278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).