trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate

C88H92BrN3O11Si — CID 160729747

About trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 160729747) has the molecular formula C88H92BrN3O11Si and a molecular weight of 1475.70 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 160729747
• Molecular Formula: C88H92BrN3O11Si
• Molecular Weight: 1475.70 g/mol
• Exact Mass: 1473.57
• IUPAC Name: trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c2ccc(C#N)c3-c2c(C)cc(O)cc2C)cc1.CCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c2ccc(C#N)c3-c2c(C)cc(O[Si](C)(C)C(C)(C)C)cc2C)cc1.CCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c2ccc(C#N)c3Br)cc1
• InChI: InChI=1S/C36H43NO4Si.C30H29NO4.C22H20BrNO3/c1-9-39-35(38)31-20-30(31)24-10-13-26(14-11-24)40-32-17-16-29-28(32)15-12-25(21-37)34(29)33-22(2)18-27(19-23(33)3)41-42(7,8)36(4,5)6;1-4-34-30(33)26-15-25(26)19-5-8-22(9-6-19)35-27-12-11-24-23(27)10-7-20(16-31)29(24)28-17(2)13-21(32)14-18(28)3;1-2-26-22(25)19-11-18(19)13-3-6-15(7-4-13)27-20-10-9-17-16(20)8-5-14(12-24)21(17)23/h10-15,18-19,30-32H,9,16-17,20H2,1-8H3;5-10,13-14,25-27,32H,4,11-12,15H2,1-3H3;3-8,18-20H,2,9-11H2,1H3/t30-,31+,32-;25-,26+,27-;18-,19+,20-/m111/s1
• InChIKey: RUEHLOVQILZCSJ-XPWVOWCTSA-N
• XLogP: 20.29
• TPSA: 207.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1475.70
LogP ≤ 5	20.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (CID 160729747) is trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c2ccc(C#N)c3-c2c(C)cc(O)cc2C)cc1.CCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c2ccc(C#N)c3-c2c(C)cc(O[Si](C)(C)C(C)(C)C)cc2C)cc1.CCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c2ccc(C#N)c3Br)cc1.

What is the InChIKey of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?

The InChIKey is RUEHLOVQILZCSJ-XPWVOWCTSA-N. The full InChI is InChI=1S/C36H43NO4Si.C30H29NO4.C22H20BrNO3/c1-9-39-35(38)31-20-30(31)24-10-13-26(14-11-24)40-32-17-16-29-28(32)15-12-25(21-37)34(29)33-22(2)18-27(19-23(33)3)41-42(7,8)36(4,5)6;1-4-34-30(33)26-15-25(26)19-5-8-22(9-6-19)35-27-12-11-24-23(27)10-7-20(16-31)29(24)28-17(2)13-21(32)14-18(28)3;1-2-26-22(25)19-11-18(19)13-3-6-15(7-4-13)27-20-10-9-17-16(20)8-5-14(12-24)21(17)23/h10-15,18-19,30-32H,9,16-17,20H2,1-8H3;5-10,13-14,25-27,32H,4,11-12,15H2,1-3H3;3-8,18-20H,2,9-11H2,1H3/t30-,31+,32-;25-,26+,27-;18-,19+,20-/m111/s1.

What are the key properties of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?

trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 1475.70 g/mol, XLogP of 20.29, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 160729747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).