methyl N-[(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]carbamate

C31H30F3N5O6 — CID 175129813

About methyl N-[(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]carbamate

methyl N-[(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]carbamate (PubChem CID 175129813) has the molecular formula C31H30F3N5O6 and a molecular weight of 625.60 g/mol. Its IUPAC name is methyl N-[(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]carbamate.

Molecular Properties

• Compound Name: methyl N-[(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]carbamate
• PubChem CID: 175129813
• Molecular Formula: C31H30F3N5O6
• Molecular Weight: 625.60 g/mol
• Exact Mass: 625.21
• IUPAC Name: methyl N-[(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]carbamate
• SMILES: CNC(=O)/C=C/CCC(NC(=O)OC)C(=O)Nc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3[nH]2)c1=O
• InChI: InChI=1S/C31H30F3N5O6/c1-35-27(40)8-4-3-6-24(38-31(43)44-2)29(41)37-25-7-5-11-39(30(25)42)16-22-13-19-12-21(33)15-26(28(19)36-22)45-17-18-9-10-20(32)14-23(18)34/h4-5,7-15,24,36H,3,6,16-17H2,1-2H3,(H,35,40)(H,37,41)(H,38,43)/b8-4+
• InChIKey: YQFYPCBEXPQDIH-XBXARRHUSA-N
• XLogP: 4.12
• TPSA: 143.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.60
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
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 methyl N-[(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]carbamate?

The IUPAC name of methyl N-[(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]carbamate (CID 175129813) is methyl N-[(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]carbamate.

What is the SMILES notation for methyl N-[(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]carbamate?

The canonical SMILES for methyl N-[(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]carbamate is CNC(=O)/C=C/CCC(NC(=O)OC)C(=O)Nc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3[nH]2)c1=O.

What is the InChIKey of methyl N-[(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]carbamate?

The InChIKey is YQFYPCBEXPQDIH-XBXARRHUSA-N. The full InChI is InChI=1S/C31H30F3N5O6/c1-35-27(40)8-4-3-6-24(38-31(43)44-2)29(41)37-25-7-5-11-39(30(25)42)16-22-13-19-12-21(33)15-26(28(19)36-22)45-17-18-9-10-20(32)14-23(18)34/h4-5,7-15,24,36H,3,6,16-17H2,1-2H3,(H,35,40)(H,37,41)(H,38,43)/b8-4+.

What are the key properties of methyl N-[(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]carbamate?

methyl N-[(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]carbamate has a molecular weight of 625.60 g/mol, XLogP of 4.12, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(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]carbamate is sourced from PubChem (CID 175129813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).