[(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid

C30H28F3N5O6 — CID 146348254

About [(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid

[(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid (PubChem CID 146348254) has the molecular formula C30H28F3N5O6 and a molecular weight of 611.58 g/mol. Its IUPAC name is [(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
• PubChem CID: 146348254
• Molecular Formula: C30H28F3N5O6
• Molecular Weight: 611.58 g/mol
• Exact Mass: 611.20
• IUPAC Name: [(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
• SMILES: CNC(=O)/C=C/CCC(NC(=O)O)C(=O)Nc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3[nH]2)c1=O
• InChI: InChI=1S/C30H28F3N5O6/c1-34-26(39)7-3-2-5-23(37-30(42)43)28(40)36-24-6-4-10-38(29(24)41)15-21-12-18-11-20(32)14-25(27(18)35-21)44-16-17-8-9-19(31)13-22(17)33/h3-4,6-14,23,35,37H,2,5,15-16H2,1H3,(H,34,39)(H,36,40)(H,42,43)/b7-3+
• InChIKey: RFVLRZPLZLCIBM-XVNBXDOJSA-N
• XLogP: 4.03
• TPSA: 154.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.58
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid?

The IUPAC name of [(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid (CID 146348254) is [(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid.

What is the SMILES notation for [(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid?

The canonical SMILES for [(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid is CNC(=O)/C=C/CCC(NC(=O)O)C(=O)Nc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3[nH]2)c1=O.

What is the InChIKey of [(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid?

The InChIKey is RFVLRZPLZLCIBM-XVNBXDOJSA-N. The full InChI is InChI=1S/C30H28F3N5O6/c1-34-26(39)7-3-2-5-23(37-30(42)43)28(40)36-24-6-4-10-38(29(24)41)15-21-12-18-11-20(32)14-25(27(18)35-21)44-16-17-8-9-19(31)13-22(17)33/h3-4,6-14,23,35,37H,2,5,15-16H2,1H3,(H,34,39)(H,36,40)(H,42,43)/b7-3+.

What are the key properties of [(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid?

[(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid has a molecular weight of 611.58 g/mol, XLogP of 4.03, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 146348254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).