bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate

C94H99Cl6F3N6O18 — CID 158936047

About bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate

bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate (PubChem CID 158936047) has the molecular formula C94H99Cl6F3N6O18 and a molecular weight of 1870.56 g/mol. Its IUPAC name is bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate
• PubChem CID: 158936047
• Molecular Formula: C94H99Cl6F3N6O18
• Molecular Weight: 1870.56 g/mol
• Exact Mass: 1866.51
• IUPAC Name: bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate
• SMILES: CCOC(=O)CCc1c(C(=O)O)[nH]c2cc(C)c(Cl)cc12.CCOC(=O)CCc1c(C(=O)OCC)[nH]c2cc(Cl)c(C)cc12.CCOC(=O)CCc1c(C)n(Cc2ccccc2)c2ccc(Cl)cc12.CCOC(=O)c1[nH]c2ccc(Cl)c(C(F)(F)F)c2c1CCC(=O)O.Cc1cc2[nH]c(C)c(CCC(=O)O)c2cc1Cl.Cc1cc2[nH]c(C)c(CCC(=O)O)c2cc1Cl
• InChI: InChI=1S/C21H22ClNO2.C17H20ClNO4.C15H13ClF3NO4.C15H16ClNO4.2C13H14ClNO2/c1-3-25-21(24)12-10-18-15(2)23(14-16-7-5-4-6-8-16)20-11-9-17(22)13-19(18)20;1-4-22-15(20)7-6-11-12-8-10(3)13(18)9-14(12)19-16(11)17(21)23-5-2;1-2-24-14(23)13-7(3-6-10(21)22)11-9(20-13)5-4-8(16)12(11)15(17,18)19;1-3-21-13(18)5-4-9-10-7-11(16)8(2)6-12(10)17-14(9)15(19)20;2*1-7-5-12-10(6-11(7)14)9(8(2)15-12)3-4-13(16)17/h4-9,11,13H,3,10,12,14H2,1-2H3;8-9,19H,4-7H2,1-3H3;4-5,20H,2-3,6H2,1H3,(H,21,22);6-7,17H,3-5H2,1-2H3,(H,19,20);2*5-6,15H,3-4H2,1-2H3,(H,16,17)
• InChIKey: JJQUYVPPCBJWJK-UHFFFAOYSA-N
• XLogP: 23.22
• TPSA: 364.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1870.56
LogP ≤ 5	23.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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 bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate?

The IUPAC name of bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate (CID 158936047) is bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate.

What is the SMILES notation for bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate?

The canonical SMILES for bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate is CCOC(=O)CCc1c(C(=O)O)[nH]c2cc(C)c(Cl)cc12.CCOC(=O)CCc1c(C(=O)OCC)[nH]c2cc(Cl)c(C)cc12.CCOC(=O)CCc1c(C)n(Cc2ccccc2)c2ccc(Cl)cc12.CCOC(=O)c1[nH]c2ccc(Cl)c(C(F)(F)F)c2c1CCC(=O)O.Cc1cc2[nH]c(C)c(CCC(=O)O)c2cc1Cl.Cc1cc2[nH]c(C)c(CCC(=O)O)c2cc1Cl.

What is the InChIKey of bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate?

The InChIKey is JJQUYVPPCBJWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2.C17H20ClNO4.C15H13ClF3NO4.C15H16ClNO4.2C13H14ClNO2/c1-3-25-21(24)12-10-18-15(2)23(14-16-7-5-4-6-8-16)20-11-9-17(22)13-19(18)20;1-4-22-15(20)7-6-11-12-8-10(3)13(18)9-14(12)19-16(11)17(21)23-5-2;1-2-24-14(23)13-7(3-6-10(21)22)11-9(20-13)5-4-8(16)12(11)15(17,18)19;1-3-21-13(18)5-4-9-10-7-11(16)8(2)6-12(10)17-14(9)15(19)20;2*1-7-5-12-10(6-11(7)14)9(8(2)15-12)3-4-13(16)17/h4-9,11,13H,3,10,12,14H2,1-2H3;8-9,19H,4-7H2,1-3H3;4-5,20H,2-3,6H2,1H3,(H,21,22);6-7,17H,3-5H2,1-2H3,(H,19,20);2*5-6,15H,3-4H2,1-2H3,(H,16,17).

What are the key properties of bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate?

bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate has a molecular weight of 1870.56 g/mol, XLogP of 23.22, 28 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 158936047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).