5,6-difluoro-2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;5,6-difluoro-2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 5,6-difluoro-2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;methane;[(E)-prop-1-enyl]boronic acid

C66H69BF6IN3O11 — CID 157372766

About 5,6-difluoro-2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;5,6-difluoro-2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 5,6-difluoro-2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;methane;[(E)-prop-1-enyl]boronic acid

5,6-difluoro-2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;5,6-difluoro-2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 5,6-difluoro-2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;methane;[(E)-prop-1-enyl]boronic acid (PubChem CID 157372766) has the molecular formula C66H69BF6IN3O11 and a molecular weight of 1331.99 g/mol. Its IUPAC name is 5,6-difluoro-2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;5,6-difluoro-2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 5,6-difluoro-2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;methane;[(E)-prop-1-enyl]boronic acid.

Molecular Properties

• Compound Name: 5,6-difluoro-2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;5,6-difluoro-2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 5,6-difluoro-2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;methane;[(E)-prop-1-enyl]boronic acid
• PubChem CID: 157372766
• Molecular Formula: C66H69BF6IN3O11
• Molecular Weight: 1331.99 g/mol
• Exact Mass: 1331.40
• IUPAC Name: 5,6-difluoro-2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;5,6-difluoro-2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 5,6-difluoro-2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;methane;[(E)-prop-1-enyl]boronic acid
• SMILES: C.C/C=C/B(O)O.C/C=C/c1c(C)cccc1C(=O)NC1(C(=O)O)Cc2cc(F)c(F)cc2C1.CCCc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2cc(F)c(F)cc2C1.CCOC(=O)C1(NC(=O)c2cccc(C)c2I)Cc2cc(F)c(F)cc2C1
• InChI: InChI=1S/C21H21F2NO3.C21H19F2NO3.C20H18F2INO3.C3H7BO2.CH4/c2*1-3-5-15-12(2)6-4-7-16(15)19(25)24-21(20(26)27)10-13-8-17(22)18(23)9-14(13)11-21;1-3-27-19(26)20(9-12-7-15(21)16(22)8-13(12)10-20)24-18(25)14-6-4-5-11(2)17(14)23;1-2-3-4(5)6;/h4,6-9H,3,5,10-11H2,1-2H3,(H,24,25)(H,26,27);3-9H,10-11H2,1-2H3,(H,24,25)(H,26,27);4-8H,3,9-10H2,1-2H3,(H,24,25);2-3,5-6H,1H3;1H4/b;5-3+;;3-2+
• InChIKey: BJYPPCSQONTVKV-BHFJRTMUSA-N
• XLogP: 11.15
• TPSA: 228.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.99
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;5,6-difluoro-2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 5,6-difluoro-2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;methane;[(E)-prop-1-enyl]boronic acid?

The IUPAC name of 5,6-difluoro-2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;5,6-difluoro-2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 5,6-difluoro-2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;methane;[(E)-prop-1-enyl]boronic acid (CID 157372766) is 5,6-difluoro-2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;5,6-difluoro-2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 5,6-difluoro-2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;methane;[(E)-prop-1-enyl]boronic acid.

What is the SMILES notation for 5,6-difluoro-2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;5,6-difluoro-2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 5,6-difluoro-2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;methane;[(E)-prop-1-enyl]boronic acid?

The canonical SMILES for 5,6-difluoro-2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;5,6-difluoro-2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 5,6-difluoro-2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;methane;[(E)-prop-1-enyl]boronic acid is C.C/C=C/B(O)O.C/C=C/c1c(C)cccc1C(=O)NC1(C(=O)O)Cc2cc(F)c(F)cc2C1.CCCc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2cc(F)c(F)cc2C1.CCOC(=O)C1(NC(=O)c2cccc(C)c2I)Cc2cc(F)c(F)cc2C1.

What is the InChIKey of 5,6-difluoro-2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;5,6-difluoro-2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 5,6-difluoro-2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;methane;[(E)-prop-1-enyl]boronic acid?

The InChIKey is BJYPPCSQONTVKV-BHFJRTMUSA-N. The full InChI is InChI=1S/C21H21F2NO3.C21H19F2NO3.C20H18F2INO3.C3H7BO2.CH4/c2*1-3-5-15-12(2)6-4-7-16(15)19(25)24-21(20(26)27)10-13-8-17(22)18(23)9-14(13)11-21;1-3-27-19(26)20(9-12-7-15(21)16(22)8-13(12)10-20)24-18(25)14-6-4-5-11(2)17(14)23;1-2-3-4(5)6;/h4,6-9H,3,5,10-11H2,1-2H3,(H,24,25)(H,26,27);3-9H,10-11H2,1-2H3,(H,24,25)(H,26,27);4-8H,3,9-10H2,1-2H3,(H,24,25);2-3,5-6H,1H3;1H4/b;5-3+;;3-2+;.

What are the key properties of 5,6-difluoro-2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;5,6-difluoro-2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 5,6-difluoro-2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;methane;[(E)-prop-1-enyl]boronic acid?

5,6-difluoro-2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;5,6-difluoro-2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 5,6-difluoro-2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;methane;[(E)-prop-1-enyl]boronic acid has a molecular weight of 1331.99 g/mol, XLogP of 11.15, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-difluoro-2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;5,6-difluoro-2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 5,6-difluoro-2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;methane;[(E)-prop-1-enyl]boronic acid is sourced from PubChem (CID 157372766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).