5-chloro-2-fluorobenzoic acid;3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride

C69H67Cl4F3N4O14 — CID 158158917

About 5-chloro-2-fluorobenzoic acid;3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride

5-chloro-2-fluorobenzoic acid;3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride (PubChem CID 158158917) has the molecular formula C69H67Cl4F3N4O14 and a molecular weight of 1375.11 g/mol. Its IUPAC name is 5-chloro-2-fluorobenzoic acid;3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 5-chloro-2-fluorobenzoic acid;3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride
• PubChem CID: 158158917
• Molecular Formula: C69H67Cl4F3N4O14
• Molecular Weight: 1375.11 g/mol
• Exact Mass: 1372.34
• IUPAC Name: 5-chloro-2-fluorobenzoic acid;3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride
• SMILES: COC(=O)c1ccc2c(c1)C(N)CC2.COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)CC2.COC(=O)c1ccc2c(c1)C(NC(=O)c1cc(Cl)ccc1F)CC2.Cl.O=C(O)c1cc(Cl)ccc1F.O=C(O)c1ccc2c(c1)C(NC(=O)c1cc(Cl)ccc1F)CC2
• InChI: InChI=1S/C18H15ClFNO3.C17H13ClFNO3.C16H21NO4.C11H13NO2.C7H4ClFO2.ClH/c1-24-18(23)11-3-2-10-4-7-16(13(10)8-11)21-17(22)14-9-12(19)5-6-15(14)20;18-11-4-5-14(19)13(8-11)16(21)20-15-6-3-9-1-2-10(17(22)23)7-12(9)15;1-16(2,3)21-15(19)17-13-8-7-10-5-6-11(9-12(10)13)14(18)20-4;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;8-4-1-2-6(9)5(3-4)7(10)11;/h2-3,5-6,8-9,16H,4,7H2,1H3,(H,21,22);1-2,4-5,7-8,15H,3,6H2,(H,20,21)(H,22,23);5-6,9,13H,7-8H2,1-4H3,(H,17,19);2-3,6,10H,4-5,12H2,1H3;1-3H,(H,10,11);1H
• InChIKey: AAEYSGKLVBEZTH-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 276.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1375.11
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluorobenzoic acid;3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?

The IUPAC name of 5-chloro-2-fluorobenzoic acid;3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride (CID 158158917) is 5-chloro-2-fluorobenzoic acid;3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride.

What is the SMILES notation for 5-chloro-2-fluorobenzoic acid;3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?

The canonical SMILES for 5-chloro-2-fluorobenzoic acid;3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride is COC(=O)c1ccc2c(c1)C(N)CC2.COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)CC2.COC(=O)c1ccc2c(c1)C(NC(=O)c1cc(Cl)ccc1F)CC2.Cl.O=C(O)c1cc(Cl)ccc1F.O=C(O)c1ccc2c(c1)C(NC(=O)c1cc(Cl)ccc1F)CC2.

What is the InChIKey of 5-chloro-2-fluorobenzoic acid;3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?

The InChIKey is AAEYSGKLVBEZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO3.C17H13ClFNO3.C16H21NO4.C11H13NO2.C7H4ClFO2.ClH/c1-24-18(23)11-3-2-10-4-7-16(13(10)8-11)21-17(22)14-9-12(19)5-6-15(14)20;18-11-4-5-14(19)13(8-11)16(21)20-15-6-3-9-1-2-10(17(22)23)7-12(9)15;1-16(2,3)21-15(19)17-13-8-7-10-5-6-11(9-12(10)13)14(18)20-4;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;8-4-1-2-6(9)5(3-4)7(10)11;/h2-3,5-6,8-9,16H,4,7H2,1H3,(H,21,22);1-2,4-5,7-8,15H,3,6H2,(H,20,21)(H,22,23);5-6,9,13H,7-8H2,1-4H3,(H,17,19);2-3,6,10H,4-5,12H2,1H3;1-3H,(H,10,11);1H.

What are the key properties of 5-chloro-2-fluorobenzoic acid;3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?

5-chloro-2-fluorobenzoic acid;3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride has a molecular weight of 1375.11 g/mol, XLogP of 14.28, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluorobenzoic acid;3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride is sourced from PubChem (CID 158158917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).