tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate

C35H45F3N2O4 — CID 169209602

About tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate

tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate (PubChem CID 169209602) has the molecular formula C35H45F3N2O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate
• PubChem CID: 169209602
• Molecular Formula: C35H45F3N2O4
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.33
• IUPAC Name: tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate
• SMILES: Cc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(CC(F)(F)F)CC[C@H]1c1ccc(C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C35H45F3N2O4/c1-22-19-23(2)30-28(15-18-40(30)32(42)44-34(6,7)8)29(22)20-26-13-16-39(21-35(36,37)38)17-14-27(26)24-9-11-25(12-10-24)31(41)43-33(3,4)5/h9-12,15,18-19,26-27H,13-14,16-17,20-21H2,1-8H3/t26-,27-/m0/s1
• InChIKey: OGMLTEGSAJIRGL-SVBPBHIXSA-N
• XLogP: 8.60
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate (CID 169209602) is tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate is Cc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(CC(F)(F)F)CC[C@H]1c1ccc(C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate?

The InChIKey is OGMLTEGSAJIRGL-SVBPBHIXSA-N. The full InChI is InChI=1S/C35H45F3N2O4/c1-22-19-23(2)30-28(15-18-40(30)32(42)44-34(6,7)8)29(22)20-26-13-16-39(21-35(36,37)38)17-14-27(26)24-9-11-25(12-10-24)31(41)43-33(3,4)5/h9-12,15,18-19,26-27H,13-14,16-17,20-21H2,1-8H3/t26-,27-/m0/s1.

What are the key properties of tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate?

tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate has a molecular weight of 614.75 g/mol, XLogP of 8.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 169209602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).