tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate

C38H42F3N5O8 — CID 166638742

About tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate

tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate (PubChem CID 166638742) has the molecular formula C38H42F3N5O8 and a molecular weight of 753.77 g/mol. Its IUPAC name is tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate
• PubChem CID: 166638742
• Molecular Formula: C38H42F3N5O8
• Molecular Weight: 753.77 g/mol
• Exact Mass: 753.30
• IUPAC Name: tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate
• SMILES: CN(C)C(=O)/C=C/CCC(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C38H42F3N5O8/c1-38(2,3)54-37(51)46-27(18-24-17-26(40)20-31(33(24)46)52-22-23-14-15-25(39)19-28(23)41)21-45-16-10-11-29(35(45)49)42-34(48)30(53-36(50)44(6)7)12-8-9-13-32(47)43(4)5/h9-11,13-20,30H,8,12,21-22H2,1-7H3,(H,42,48)/b13-9+
• InChIKey: RURGNNHEKQGWAB-UKTHLTGXSA-N
• XLogP: 6.06
• TPSA: 141.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.77
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate?

The IUPAC name of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate (CID 166638742) is tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate?

The canonical SMILES for tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate is CN(C)C(=O)/C=C/CCC(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3n2C(=O)OC(C)(C)C)c1=O.

What is the InChIKey of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate?

The InChIKey is RURGNNHEKQGWAB-UKTHLTGXSA-N. The full InChI is InChI=1S/C38H42F3N5O8/c1-38(2,3)54-37(51)46-27(18-24-17-26(40)20-31(33(24)46)52-22-23-14-15-25(39)19-28(23)41)21-45-16-10-11-29(35(45)49)42-34(48)30(53-36(50)44(6)7)12-8-9-13-32(47)43(4)5/h9-11,13-20,30H,8,12,21-22H2,1-7H3,(H,42,48)/b13-9+.

What are the key properties of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate?

tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate has a molecular weight of 753.77 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate is sourced from PubChem (CID 166638742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).