[(E,2S)-1-[[1-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C33H34F3N5O5 — CID 146347733

About [(E,2S)-1-[[1-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[(E,2S)-1-[[1-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146347733) has the molecular formula C33H34F3N5O5 and a molecular weight of 637.66 g/mol. Its IUPAC name is [(E,2S)-1-[[1-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(E,2S)-1-[[1-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• PubChem CID: 146347733
• Molecular Formula: C33H34F3N5O5
• Molecular Weight: 637.66 g/mol
• Exact Mass: 637.25
• IUPAC Name: [(E,2S)-1-[[1-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)ccc3n2Cc2ccc(F)cc2F)c1=O
• InChI: InChI=1S/C33H34F3N5O5/c1-38(2)30(42)10-6-5-9-29(46-33(45)39(3)4)31(43)37-27-8-7-15-40(32(27)44)20-25-17-22-16-23(34)13-14-28(22)41(25)19-21-11-12-24(35)18-26(21)36/h6-8,10-18,29H,5,9,19-20H2,1-4H3,(H,37,43)/b10-6+/t29-/m0/s1
• InChIKey: KAJVEHUFUNMQIP-FIAZFDOBSA-N
• XLogP: 4.75
• TPSA: 105.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.66
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1-[[1-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The IUPAC name of [(E,2S)-1-[[1-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146347733) is [(E,2S)-1-[[1-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(E,2S)-1-[[1-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(E,2S)-1-[[1-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)ccc3n2Cc2ccc(F)cc2F)c1=O.

What is the InChIKey of [(E,2S)-1-[[1-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The InChIKey is KAJVEHUFUNMQIP-FIAZFDOBSA-N. The full InChI is InChI=1S/C33H34F3N5O5/c1-38(2)30(42)10-6-5-9-29(46-33(45)39(3)4)31(43)37-27-8-7-15-40(32(27)44)20-25-17-22-16-23(34)13-14-28(22)41(25)19-21-11-12-24(35)18-26(21)36/h6-8,10-18,29H,5,9,19-20H2,1-4H3,(H,37,43)/b10-6+/t29-/m0/s1.

What are the key properties of [(E,2S)-1-[[1-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

[(E,2S)-1-[[1-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 637.66 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S)-1-[[1-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146347733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).