1-benzyl-3-(2-carboxyethyl)-5-chloroindole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid;1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;ethyl 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylate;ethyl 1-benzyl-7-chloro-5-methyl-3-(3-oxobutyl)indole-2-carboxylate

C129H123Cl6F3N6O23 — CID 159909459

About 1-benzyl-3-(2-carboxyethyl)-5-chloroindole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid;1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;ethyl 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylate;ethyl 1-benzyl-7-chloro-5-methyl-3-(3-oxobutyl)indole-2-carboxylate

1-benzyl-3-(2-carboxyethyl)-5-chloroindole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid;1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;ethyl 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylate;ethyl 1-benzyl-7-chloro-5-methyl-3-(3-oxobutyl)indole-2-carboxylate (PubChem CID 159909459) has the molecular formula C129H123Cl6F3N6O23 and a molecular weight of 2395.13 g/mol. Its IUPAC name is 1-benzyl-3-(2-carboxyethyl)-5-chloroindole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid;1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;ethyl 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylate;ethyl 1-benzyl-7-chloro-5-methyl-3-(3-oxobutyl)indole-2-carboxylate.

Molecular Properties

• Compound Name: 1-benzyl-3-(2-carboxyethyl)-5-chloroindole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid;1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;ethyl 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylate;ethyl 1-benzyl-7-chloro-5-methyl-3-(3-oxobutyl)indole-2-carboxylate
• PubChem CID: 159909459
• Molecular Formula: C129H123Cl6F3N6O23
• Molecular Weight: 2395.13 g/mol
• Exact Mass: 2390.67
• IUPAC Name: 1-benzyl-3-(2-carboxyethyl)-5-chloroindole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid;1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;ethyl 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylate;ethyl 1-benzyl-7-chloro-5-methyl-3-(3-oxobutyl)indole-2-carboxylate
• SMILES: CCOC(=O)CCc1c(C(=O)O)n(Cc2ccccc2)c2ccc(Cl)cc12.CCOC(=O)CCc1c(C(=O)OCC)n(Cc2ccccc2)c2ccc(Cl)cc12.CCOC(=O)c1c(CCC(=O)O)c2c(C(F)(F)F)c(Cl)ccc2n1Cc1ccccc1.CCOC(=O)c1c(CCC(=O)O)c2cc(Cl)ccc2n1Cc1ccccc1.CCOC(=O)c1c(CCC(C)=O)c2cc(C)cc(Cl)c2n1Cc1ccccc1.O=C(O)CCc1c(C(=O)O)n(Cc2ccccc2)c2ccc(Cl)cc12
• InChI: InChI=1S/C23H24ClNO4.C23H24ClNO3.C22H19ClF3NO4.2C21H20ClNO4.C19H16ClNO4/c1-3-28-21(26)13-11-18-19-14-17(24)10-12-20(19)25(22(18)23(27)29-4-2)15-16-8-6-5-7-9-16;1-4-28-23(27)22-18(11-10-16(3)26)19-12-15(2)13-20(24)21(19)25(22)14-17-8-6-5-7-9-17;1-2-31-21(30)20-14(8-11-17(28)29)18-16(10-9-15(23)19(18)22(24,25)26)27(20)12-13-6-4-3-5-7-13;1-2-27-19(24)11-9-16-17-12-15(22)8-10-18(17)23(20(16)21(25)26)13-14-6-4-3-5-7-14;1-2-27-21(26)20-16(9-11-19(24)25)17-12-15(22)8-10-18(17)23(20)13-14-6-4-3-5-7-14;20-13-6-8-16-15(10-13)14(7-9-17(22)23)18(19(24)25)21(16)11-12-4-2-1-3-5-12/h5-10,12,14H,3-4,11,13,15H2,1-2H3;5-9,12-13H,4,10-11,14H2,1-3H3;3-7,9-10H,2,8,11-12H2,1H3,(H,28,29);3-8,10,12H,2,9,11,13H2,1H3,(H,25,26);3-8,10,12H,2,9,11,13H2,1H3,(H,24,25);1-6,8,10H,7,9,11H2,(H,22,23)(H,24,25)
• InChIKey: NWZOACYITDMDKD-UHFFFAOYSA-N
• XLogP: 29.05
• TPSA: 390.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 42
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2395.13
LogP ≤ 5	29.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-carboxyethyl)-5-chloroindole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid;1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;ethyl 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylate;ethyl 1-benzyl-7-chloro-5-methyl-3-(3-oxobutyl)indole-2-carboxylate?

The IUPAC name of 1-benzyl-3-(2-carboxyethyl)-5-chloroindole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid;1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;ethyl 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylate;ethyl 1-benzyl-7-chloro-5-methyl-3-(3-oxobutyl)indole-2-carboxylate (CID 159909459) is 1-benzyl-3-(2-carboxyethyl)-5-chloroindole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid;1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;ethyl 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylate;ethyl 1-benzyl-7-chloro-5-methyl-3-(3-oxobutyl)indole-2-carboxylate.

What is the SMILES notation for 1-benzyl-3-(2-carboxyethyl)-5-chloroindole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid;1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;ethyl 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylate;ethyl 1-benzyl-7-chloro-5-methyl-3-(3-oxobutyl)indole-2-carboxylate?

The canonical SMILES for 1-benzyl-3-(2-carboxyethyl)-5-chloroindole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid;1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;ethyl 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylate;ethyl 1-benzyl-7-chloro-5-methyl-3-(3-oxobutyl)indole-2-carboxylate is CCOC(=O)CCc1c(C(=O)O)n(Cc2ccccc2)c2ccc(Cl)cc12.CCOC(=O)CCc1c(C(=O)OCC)n(Cc2ccccc2)c2ccc(Cl)cc12.CCOC(=O)c1c(CCC(=O)O)c2c(C(F)(F)F)c(Cl)ccc2n1Cc1ccccc1.CCOC(=O)c1c(CCC(=O)O)c2cc(Cl)ccc2n1Cc1ccccc1.CCOC(=O)c1c(CCC(C)=O)c2cc(C)cc(Cl)c2n1Cc1ccccc1.O=C(O)CCc1c(C(=O)O)n(Cc2ccccc2)c2ccc(Cl)cc12.

What is the InChIKey of 1-benzyl-3-(2-carboxyethyl)-5-chloroindole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid;1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;ethyl 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylate;ethyl 1-benzyl-7-chloro-5-methyl-3-(3-oxobutyl)indole-2-carboxylate?

The InChIKey is NWZOACYITDMDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4.C23H24ClNO3.C22H19ClF3NO4.2C21H20ClNO4.C19H16ClNO4/c1-3-28-21(26)13-11-18-19-14-17(24)10-12-20(19)25(22(18)23(27)29-4-2)15-16-8-6-5-7-9-16;1-4-28-23(27)22-18(11-10-16(3)26)19-12-15(2)13-20(24)21(19)25(22)14-17-8-6-5-7-9-17;1-2-31-21(30)20-14(8-11-17(28)29)18-16(10-9-15(23)19(18)22(24,25)26)27(20)12-13-6-4-3-5-7-13;1-2-27-19(24)11-9-16-17-12-15(22)8-10-18(17)23(20(16)21(25)26)13-14-6-4-3-5-7-14;1-2-27-21(26)20-16(9-11-19(24)25)17-12-15(22)8-10-18(17)23(20)13-14-6-4-3-5-7-14;20-13-6-8-16-15(10-13)14(7-9-17(22)23)18(19(24)25)21(16)11-12-4-2-1-3-5-12/h5-10,12,14H,3-4,11,13,15H2,1-2H3;5-9,12-13H,4,10-11,14H2,1-3H3;3-7,9-10H,2,8,11-12H2,1H3,(H,28,29);3-8,10,12H,2,9,11,13H2,1H3,(H,25,26);3-8,10,12H,2,9,11,13H2,1H3,(H,24,25);1-6,8,10H,7,9,11H2,(H,22,23)(H,24,25).

What are the key properties of 1-benzyl-3-(2-carboxyethyl)-5-chloroindole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid;1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;ethyl 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylate;ethyl 1-benzyl-7-chloro-5-methyl-3-(3-oxobutyl)indole-2-carboxylate?

1-benzyl-3-(2-carboxyethyl)-5-chloroindole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid;1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;ethyl 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylate;ethyl 1-benzyl-7-chloro-5-methyl-3-(3-oxobutyl)indole-2-carboxylate has a molecular weight of 2395.13 g/mol, XLogP of 29.05, 42 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(2-carboxyethyl)-5-chloroindole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid;1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;ethyl 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylate;ethyl 1-benzyl-7-chloro-5-methyl-3-(3-oxobutyl)indole-2-carboxylate is sourced from PubChem (CID 159909459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).