2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid

C29H32F4N6O7 — CID 146348966

About 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid

2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid (PubChem CID 146348966) has the molecular formula C29H32F4N6O7 and a molecular weight of 652.60 g/mol. Its IUPAC name is 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid
• PubChem CID: 146348966
• Molecular Formula: C29H32F4N6O7
• Molecular Weight: 652.60 g/mol
• Exact Mass: 652.23
• IUPAC Name: 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid
• SMILES: CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1nccn(Cc2cc3cc(F)cc(CCC(F)(F)F)c3n2C(=O)O)c1=O
• InChI: InChI=1S/C29H32F4N6O7/c1-36(2)22(40)8-6-5-7-21(46-28(45)37(3)4)25(41)35-24-26(42)38(12-11-34-24)16-20-15-18-14-19(30)13-17(9-10-29(31,32)33)23(18)39(20)27(43)44/h6,8,11-15,21H,5,7,9-10,16H2,1-4H3,(H,43,44)(H,34,35,41)/b8-6+/t21-/m0/s1
• InChIKey: MLUXPPJVQDLYLU-PVHVJQTOSA-N
• XLogP: 3.84
• TPSA: 156.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.60
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
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 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid?

The IUPAC name of 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid (CID 146348966) is 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid.

What is the SMILES notation for 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid?

The canonical SMILES for 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid is CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1nccn(Cc2cc3cc(F)cc(CCC(F)(F)F)c3n2C(=O)O)c1=O.

What is the InChIKey of 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid?

The InChIKey is MLUXPPJVQDLYLU-PVHVJQTOSA-N. The full InChI is InChI=1S/C29H32F4N6O7/c1-36(2)22(40)8-6-5-7-21(46-28(45)37(3)4)25(41)35-24-26(42)38(12-11-34-24)16-20-15-18-14-19(30)13-17(9-10-29(31,32)33)23(18)39(20)27(43)44/h6,8,11-15,21H,5,7,9-10,16H2,1-4H3,(H,43,44)(H,34,35,41)/b8-6+/t21-/m0/s1.

What are the key properties of 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid?

2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid has a molecular weight of 652.60 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid is sourced from PubChem (CID 146348966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).