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

C90H102BIN4O15 — CID 158813253

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

ethanol;ethyl 2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;ethyl 2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;[(E)-prop-1-enyl]boronic acid (PubChem CID 158813253) has the molecular formula C90H102BIN4O15 and a molecular weight of 1617.53 g/mol. Its IUPAC name is ethanol;ethyl 2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;ethyl 2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;[(E)-prop-1-enyl]boronic acid.

Molecular Properties

• Compound Name: ethanol;ethyl 2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;ethyl 2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;[(E)-prop-1-enyl]boronic acid
• PubChem CID: 158813253
• Molecular Formula: C90H102BIN4O15
• Molecular Weight: 1617.53 g/mol
• Exact Mass: 1616.65
• IUPAC Name: ethanol;ethyl 2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;ethyl 2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;[(E)-prop-1-enyl]boronic acid
• SMILES: C/C=C/B(O)O.C/C=C/c1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1.C/C=C/c1c(C)cccc1C(=O)NC1(C(=O)OCC)Cc2ccccc2C1.CCCc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1.CCO.CCOC(=O)C1(NC(=O)c2cccc(C)c2I)Cc2ccccc2C1
• InChI: InChI=1S/C23H25NO3.C21H23NO3.C21H21NO3.C20H20INO3.C3H7BO2.C2H6O/c1-4-9-19-16(3)10-8-13-20(19)21(25)24-23(22(26)27-5-2)14-17-11-6-7-12-18(17)15-23;2*1-3-7-17-14(2)8-6-11-18(17)19(23)22-21(20(24)25)12-15-9-4-5-10-16(15)13-21;1-3-25-19(24)20(11-14-8-4-5-9-15(14)12-20)22-18(23)16-10-6-7-13(2)17(16)21;1-2-3-4(5)6;1-2-3/h4,6-13H,5,14-15H2,1-3H3,(H,24,25);4-6,8-11H,3,7,12-13H2,1-2H3,(H,22,23)(H,24,25);3-11H,12-13H2,1-2H3,(H,22,23)(H,24,25);4-10H,3,11-12H2,1-2H3,(H,22,23);2-3,5-6H,1H3;3H,2H2,1H3/b9-4+;;7-3+;;3-2+
• InChIKey: IUYHTLNOJTVXST-MWJSHTFASA-N
• XLogP: 13.54
• TPSA: 304.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1617.53
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of ethanol;ethyl 2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;ethyl 2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;[(E)-prop-1-enyl]boronic acid (CID 158813253) is ethanol;ethyl 2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;ethyl 2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;[(E)-prop-1-enyl]boronic acid.

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

The canonical SMILES for ethanol;ethyl 2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;ethyl 2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;[(E)-prop-1-enyl]boronic acid is C/C=C/B(O)O.C/C=C/c1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1.C/C=C/c1c(C)cccc1C(=O)NC1(C(=O)OCC)Cc2ccccc2C1.CCCc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1.CCO.CCOC(=O)C1(NC(=O)c2cccc(C)c2I)Cc2ccccc2C1.

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

The InChIKey is IUYHTLNOJTVXST-MWJSHTFASA-N. The full InChI is InChI=1S/C23H25NO3.C21H23NO3.C21H21NO3.C20H20INO3.C3H7BO2.C2H6O/c1-4-9-19-16(3)10-8-13-20(19)21(25)24-23(22(26)27-5-2)14-17-11-6-7-12-18(17)15-23;2*1-3-7-17-14(2)8-6-11-18(17)19(23)22-21(20(24)25)12-15-9-4-5-10-16(15)13-21;1-3-25-19(24)20(11-14-8-4-5-9-15(14)12-20)22-18(23)16-10-6-7-13(2)17(16)21;1-2-3-4(5)6;1-2-3/h4,6-13H,5,14-15H2,1-3H3,(H,24,25);4-6,8-11H,3,7,12-13H2,1-2H3,(H,22,23)(H,24,25);3-11H,12-13H2,1-2H3,(H,22,23)(H,24,25);4-10H,3,11-12H2,1-2H3,(H,22,23);2-3,5-6H,1H3;3H,2H2,1H3/b9-4+;;7-3+;;3-2+;.

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

ethanol;ethyl 2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;ethyl 2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;[(E)-prop-1-enyl]boronic acid has a molecular weight of 1617.53 g/mol, XLogP of 13.54, 19 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;ethyl 2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;ethyl 2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;[(E)-prop-1-enyl]boronic acid is sourced from PubChem (CID 158813253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).