tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(trifluoromethyl)indole-1-carboxylate

C32H37F4N5O7 — CID 146363894

About tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(trifluoromethyl)indole-1-carboxylate

tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(trifluoromethyl)indole-1-carboxylate (PubChem CID 146363894) has the molecular formula C32H37F4N5O7 and a molecular weight of 679.67 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(trifluoromethyl)indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(trifluoromethyl)indole-1-carboxylate
• PubChem CID: 146363894
• Molecular Formula: C32H37F4N5O7
• Molecular Weight: 679.67 g/mol
• Exact Mass: 679.26
• IUPAC Name: tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(trifluoromethyl)indole-1-carboxylate
• SMILES: CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)cc(C(F)(F)F)c3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C32H37F4N5O7/c1-31(2,3)48-30(46)41-21(16-19-15-20(33)17-22(26(19)41)32(34,35)36)18-40-14-10-11-23(28(40)44)37-27(43)24(47-29(45)39(6)7)12-8-9-13-25(42)38(4)5/h9-11,13-17,24H,8,12,18H2,1-7H3,(H,37,43)/b13-9+/t24-/m0/s1
• InChIKey: OBRYEEZBGVEBBU-JEAXJQIYSA-N
• XLogP: 5.22
• TPSA: 132.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.67
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(trifluoromethyl)indole-1-carboxylate?

The IUPAC name of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(trifluoromethyl)indole-1-carboxylate (CID 146363894) is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(trifluoromethyl)indole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(trifluoromethyl)indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(trifluoromethyl)indole-1-carboxylate is CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)cc(C(F)(F)F)c3n2C(=O)OC(C)(C)C)c1=O.

What is the InChIKey of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(trifluoromethyl)indole-1-carboxylate?

The InChIKey is OBRYEEZBGVEBBU-JEAXJQIYSA-N. The full InChI is InChI=1S/C32H37F4N5O7/c1-31(2,3)48-30(46)41-21(16-19-15-20(33)17-22(26(19)41)32(34,35)36)18-40-14-10-11-23(28(40)44)37-27(43)24(47-29(45)39(6)7)12-8-9-13-25(42)38(4)5/h9-11,13-17,24H,8,12,18H2,1-7H3,(H,37,43)/b13-9+/t24-/m0/s1.

What are the key properties of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(trifluoromethyl)indole-1-carboxylate?

tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(trifluoromethyl)indole-1-carboxylate has a molecular weight of 679.67 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(trifluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 146363894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).