4-(2-carboxyethyl)benzoic acid;3-cyclopentylpropanoic acid;3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid

C103H122N4O25 — CID 172937943

About 4-(2-carboxyethyl)benzoic acid;3-cyclopentylpropanoic acid;3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid

4-(2-carboxyethyl)benzoic acid;3-cyclopentylpropanoic acid;3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid (PubChem CID 172937943) has the molecular formula C103H122N4O25 and a molecular weight of 1816.11 g/mol. Its IUPAC name is 4-(2-carboxyethyl)benzoic acid;3-cyclopentylpropanoic acid;3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-carboxyethyl)benzoic acid;3-cyclopentylpropanoic acid;3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid
• PubChem CID: 172937943
• Molecular Formula: C103H122N4O25
• Molecular Weight: 1816.11 g/mol
• Exact Mass: 1814.84
• IUPAC Name: 4-(2-carboxyethyl)benzoic acid;3-cyclopentylpropanoic acid;3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid
• SMILES: COC(=O)c1ccc2c(c1)/C(=N/O)CC2.COC(=O)c1ccc2c(c1)C(=O)CC2.COC(=O)c1ccc2c(c1)C(NC(=O)CCC1CCCC1)CC2.COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)CC2.O=C(CCC1CCCC1)NC1CCc2ccc(C(=O)O)cc21.O=C(O)CCC1CCCC1.O=C(O)CCc1ccc(C(=O)O)cc1.O=C(O)c1ccc2c(c1)C(=O)CC2
• InChI: InChI=1S/C19H25NO3.C18H23NO3.C16H21NO4.C11H11NO3.C11H10O3.C10H10O4.C10H8O3.C8H14O2/c1-23-19(22)15-8-7-14-9-10-17(16(14)12-15)20-18(21)11-6-13-4-2-3-5-13;20-17(10-5-12-3-1-2-4-12)19-16-9-8-13-6-7-14(18(21)22)11-15(13)16;1-16(2,3)21-15(19)17-13-8-7-10-5-6-11(9-12(10)13)14(18)20-4;1-15-11(13)8-3-2-7-4-5-10(12-14)9(7)6-8;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;11-9-4-3-6-1-2-7(10(12)13)5-8(6)9;9-8(10)6-5-7-3-1-2-4-7/h7-8,12-13,17H,2-6,9-11H2,1H3,(H,20,21);6-7,11-12,16H,1-5,8-10H2,(H,19,20)(H,21,22);5-6,9,13H,7-8H2,1-4H3,(H,17,19);2-3,6,14H,4-5H2,1H3;2-3,6H,4-5H2,1H3;1-2,4-5H,3,6H2,(H,11,12)(H,13,14);1-2,5H,3-4H2,(H,12,13);7H,1-6H2,(H,9,10)/b;;;12-10+
• InChIKey: VBCWJGMQEAWLLE-ZSGZEHLESA-N
• XLogP: 18.15
• TPSA: 454.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1816.11
LogP ≤ 5	18.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)benzoic acid;3-cyclopentylpropanoic acid;3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid?

The IUPAC name of 4-(2-carboxyethyl)benzoic acid;3-cyclopentylpropanoic acid;3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid (CID 172937943) is 4-(2-carboxyethyl)benzoic acid;3-cyclopentylpropanoic acid;3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid.

What is the SMILES notation for 4-(2-carboxyethyl)benzoic acid;3-cyclopentylpropanoic acid;3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid?

The canonical SMILES for 4-(2-carboxyethyl)benzoic acid;3-cyclopentylpropanoic acid;3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid is COC(=O)c1ccc2c(c1)/C(=N/O)CC2.COC(=O)c1ccc2c(c1)C(=O)CC2.COC(=O)c1ccc2c(c1)C(NC(=O)CCC1CCCC1)CC2.COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)CC2.O=C(CCC1CCCC1)NC1CCc2ccc(C(=O)O)cc21.O=C(O)CCC1CCCC1.O=C(O)CCc1ccc(C(=O)O)cc1.O=C(O)c1ccc2c(c1)C(=O)CC2.

What is the InChIKey of 4-(2-carboxyethyl)benzoic acid;3-cyclopentylpropanoic acid;3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid?

The InChIKey is VBCWJGMQEAWLLE-ZSGZEHLESA-N. The full InChI is InChI=1S/C19H25NO3.C18H23NO3.C16H21NO4.C11H11NO3.C11H10O3.C10H10O4.C10H8O3.C8H14O2/c1-23-19(22)15-8-7-14-9-10-17(16(14)12-15)20-18(21)11-6-13-4-2-3-5-13;20-17(10-5-12-3-1-2-4-12)19-16-9-8-13-6-7-14(18(21)22)11-15(13)16;1-16(2,3)21-15(19)17-13-8-7-10-5-6-11(9-12(10)13)14(18)20-4;1-15-11(13)8-3-2-7-4-5-10(12-14)9(7)6-8;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;11-9-4-3-6-1-2-7(10(12)13)5-8(6)9;9-8(10)6-5-7-3-1-2-4-7/h7-8,12-13,17H,2-6,9-11H2,1H3,(H,20,21);6-7,11-12,16H,1-5,8-10H2,(H,19,20)(H,21,22);5-6,9,13H,7-8H2,1-4H3,(H,17,19);2-3,6,14H,4-5H2,1H3;2-3,6H,4-5H2,1H3;1-2,4-5H,3,6H2,(H,11,12)(H,13,14);1-2,5H,3-4H2,(H,12,13);7H,1-6H2,(H,9,10)/b;;;12-10+;;;;.

What are the key properties of 4-(2-carboxyethyl)benzoic acid;3-cyclopentylpropanoic acid;3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid?

4-(2-carboxyethyl)benzoic acid;3-cyclopentylpropanoic acid;3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid has a molecular weight of 1816.11 g/mol, XLogP of 18.15, 22 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-carboxyethyl)benzoic acid;3-cyclopentylpropanoic acid;3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid is sourced from PubChem (CID 172937943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).