3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-6-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-7-chloro-5-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid;3-(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)propanoic acid;3-[2-ethoxycarbonyl-6-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid

C95H87Cl5F6N8O30 — CID 157076282

About 3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-6-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-7-chloro-5-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid;3-(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)propanoic acid;3-[2-ethoxycarbonyl-6-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid

3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-6-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-7-chloro-5-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid;3-(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)propanoic acid;3-[2-ethoxycarbonyl-6-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 157076282) has the molecular formula C95H87Cl5F6N8O30 and a molecular weight of 2112.02 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-6-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-7-chloro-5-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid;3-(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)propanoic acid;3-[2-ethoxycarbonyl-6-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-6-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-7-chloro-5-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid;3-(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)propanoic acid;3-[2-ethoxycarbonyl-6-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid
• PubChem CID: 157076282
• Molecular Formula: C95H87Cl5F6N8O30
• Molecular Weight: 2112.02 g/mol
• Exact Mass: 2108.39
• IUPAC Name: 3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-6-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-7-chloro-5-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid;3-(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)propanoic acid;3-[2-ethoxycarbonyl-6-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid
• SMILES: CCOC(=O)c1[nH]c2cc(C)cc(C(F)(F)F)c2c1CCC(=O)O.CCOC(=O)c1[nH]c2ccc(Cl)cc2c1CCC(=O)O.CCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1CCC(=O)O.Cc1cc(Cl)c2[nH]c(C(=O)O)c(CCC(=O)O)c2c1.Cc1cc2[nH]c(C(=O)O)c(CCC(=O)O)c2cc1Cl.O=C(O)CCc1c(C(=O)O)[nH]c2ccc(Cl)c(C(F)(F)F)c12.O=C(O)CCc1c(C(=O)O)[nH]c2ccc(Cl)cc12
• InChI: InChI=1S/C16H16F3NO4.C14H14ClNO4.C14H14N2O6.C13H9ClF3NO4.2C13H12ClNO4.C12H10ClNO4/c1-3-24-15(23)14-9(4-5-12(21)22)13-10(16(17,18)19)6-8(2)7-11(13)20-14;1-2-20-14(19)13-9(4-6-12(17)18)10-7-8(15)3-5-11(10)16-13;1-2-22-14(19)13-9(4-6-12(17)18)10-7-8(16(20)21)3-5-11(10)15-13;14-6-2-3-7-9(10(6)13(15,16)17)5(1-4-8(19)20)11(18-7)12(21)22;1-6-4-10-8(5-9(6)14)7(2-3-11(16)17)12(15-10)13(18)19;1-6-4-8-7(2-3-10(16)17)12(13(18)19)15-11(8)9(14)5-6;13-6-1-3-9-8(5-6)7(2-4-10(15)16)11(14-9)12(17)18/h6-7,20H,3-5H2,1-2H3,(H,21,22);3,5,7,16H,2,4,6H2,1H3,(H,17,18);3,5,7,15H,2,4,6H2,1H3,(H,17,18);2-3,18H,1,4H2,(H,19,20)(H,21,22);2*4-5,15H,2-3H2,1H3,(H,16,17)(H,18,19);1,3,5,14H,2,4H2,(H,15,16)(H,17,18)
• InChIKey: ACZWTOAUUBMWFT-UHFFFAOYSA-N
• XLogP: 20.76
• TPSA: 642.87 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2112.02
LogP ≤ 5	20.76
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-6-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-7-chloro-5-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid;3-(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)propanoic acid;3-[2-ethoxycarbonyl-6-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid?

The IUPAC name of 3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-6-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-7-chloro-5-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid;3-(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)propanoic acid;3-[2-ethoxycarbonyl-6-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid (CID 157076282) is 3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-6-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-7-chloro-5-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid;3-(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)propanoic acid;3-[2-ethoxycarbonyl-6-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-6-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-7-chloro-5-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid;3-(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)propanoic acid;3-[2-ethoxycarbonyl-6-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid?

The canonical SMILES for 3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-6-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-7-chloro-5-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid;3-(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)propanoic acid;3-[2-ethoxycarbonyl-6-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid is CCOC(=O)c1[nH]c2cc(C)cc(C(F)(F)F)c2c1CCC(=O)O.CCOC(=O)c1[nH]c2ccc(Cl)cc2c1CCC(=O)O.CCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1CCC(=O)O.Cc1cc(Cl)c2[nH]c(C(=O)O)c(CCC(=O)O)c2c1.Cc1cc2[nH]c(C(=O)O)c(CCC(=O)O)c2cc1Cl.O=C(O)CCc1c(C(=O)O)[nH]c2ccc(Cl)c(C(F)(F)F)c12.O=C(O)CCc1c(C(=O)O)[nH]c2ccc(Cl)cc12.

What is the InChIKey of 3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-6-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-7-chloro-5-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid;3-(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)propanoic acid;3-[2-ethoxycarbonyl-6-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid?

The InChIKey is ACZWTOAUUBMWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4.C14H14ClNO4.C14H14N2O6.C13H9ClF3NO4.2C13H12ClNO4.C12H10ClNO4/c1-3-24-15(23)14-9(4-5-12(21)22)13-10(16(17,18)19)6-8(2)7-11(13)20-14;1-2-20-14(19)13-9(4-6-12(17)18)10-7-8(15)3-5-11(10)16-13;1-2-22-14(19)13-9(4-6-12(17)18)10-7-8(16(20)21)3-5-11(10)15-13;14-6-2-3-7-9(10(6)13(15,16)17)5(1-4-8(19)20)11(18-7)12(21)22;1-6-4-10-8(5-9(6)14)7(2-3-11(16)17)12(15-10)13(18)19;1-6-4-8-7(2-3-10(16)17)12(13(18)19)15-11(8)9(14)5-6;13-6-1-3-9-8(5-6)7(2-4-10(15)16)11(14-9)12(17)18/h6-7,20H,3-5H2,1-2H3,(H,21,22);3,5,7,16H,2,4,6H2,1H3,(H,17,18);3,5,7,15H,2,4,6H2,1H3,(H,17,18);2-3,18H,1,4H2,(H,19,20)(H,21,22);2*4-5,15H,2-3H2,1H3,(H,16,17)(H,18,19);1,3,5,14H,2,4H2,(H,15,16)(H,17,18).

What are the key properties of 3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-6-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-7-chloro-5-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid;3-(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)propanoic acid;3-[2-ethoxycarbonyl-6-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid?

3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-6-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-7-chloro-5-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid;3-(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)propanoic acid;3-[2-ethoxycarbonyl-6-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 2112.02 g/mol, XLogP of 20.76, 32 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-6-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-7-chloro-5-methyl-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid;3-(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)propanoic acid;3-[2-ethoxycarbonyl-6-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 157076282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).