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

C72H69Cl4F6N7O22 — CID 165099295

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

3-(7-chloro-2-ethoxycarbonyl-5-methyl-1H-indol-3-yl)propanoic acid;3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(4,7-dichloro-2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid (PubChem CID 165099295) has the molecular formula C72H69Cl4F6N7O22 and a molecular weight of 1640.17 g/mol. Its IUPAC name is 3-(7-chloro-2-ethoxycarbonyl-5-methyl-1H-indol-3-yl)propanoic acid;3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(4,7-dichloro-2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(7-chloro-2-ethoxycarbonyl-5-methyl-1H-indol-3-yl)propanoic acid;3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(4,7-dichloro-2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid
• PubChem CID: 165099295
• Molecular Formula: C72H69Cl4F6N7O22
• Molecular Weight: 1640.17 g/mol
• Exact Mass: 1637.32
• IUPAC Name: 3-(7-chloro-2-ethoxycarbonyl-5-methyl-1H-indol-3-yl)propanoic acid;3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(4,7-dichloro-2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid
• SMILES: CCOC(=O)CCc1c(C(=O)O)[nH]c2ccc([N+](=O)[O-])cc12.CCOC(=O)c1[nH]c2c(Cl)cc(C)cc2c1CCC(=O)O.CCOC(=O)c1[nH]c2c(Cl)cc([N+](=O)[O-])c(Cl)c2c1CCC(=O)O.CCOC(=O)c1[nH]c2ccc(Cl)c(C(F)(F)F)c2c1CCC(=O)O.Cc1cc(C(F)(F)F)c2c(CCC(=O)O)c(C)[nH]c2c1
• InChI: InChI=1S/C15H13ClF3NO4.C15H16ClNO4.C14H12Cl2N2O6.C14H14F3NO2.C14H14N2O6/c1-2-24-14(23)13-7(3-6-10(21)22)11-9(20-13)5-4-8(16)12(11)15(17,18)19;1-3-21-15(20)14-9(4-5-12(18)19)10-6-8(2)7-11(16)13(10)17-14;1-2-24-14(21)12-6(3-4-9(19)20)10-11(16)8(18(22)23)5-7(15)13(10)17-12;1-7-5-10(14(15,16)17)13-9(3-4-12(19)20)8(2)18-11(13)6-7;1-2-22-12(17)6-4-9-10-7-8(16(20)21)3-5-11(10)15-13(9)14(18)19/h4-5,20H,2-3,6H2,1H3,(H,21,22);6-7,17H,3-5H2,1-2H3,(H,18,19);5,17H,2-4H2,1H3,(H,19,20);5-6,18H,3-4H2,1-2H3,(H,19,20);3,5,7,15H,2,4,6H2,1H3,(H,18,19)
• InChIKey: YAZUGHOHJDMTLN-UHFFFAOYSA-N
• XLogP: 17.03
• TPSA: 456.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1640.17
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

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-(7-chloro-2-ethoxycarbonyl-5-methyl-1H-indol-3-yl)propanoic acid;3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(4,7-dichloro-2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid?

The IUPAC name of 3-(7-chloro-2-ethoxycarbonyl-5-methyl-1H-indol-3-yl)propanoic acid;3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(4,7-dichloro-2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid (CID 165099295) is 3-(7-chloro-2-ethoxycarbonyl-5-methyl-1H-indol-3-yl)propanoic acid;3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(4,7-dichloro-2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid.

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

The canonical SMILES for 3-(7-chloro-2-ethoxycarbonyl-5-methyl-1H-indol-3-yl)propanoic acid;3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(4,7-dichloro-2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid is CCOC(=O)CCc1c(C(=O)O)[nH]c2ccc([N+](=O)[O-])cc12.CCOC(=O)c1[nH]c2c(Cl)cc(C)cc2c1CCC(=O)O.CCOC(=O)c1[nH]c2c(Cl)cc([N+](=O)[O-])c(Cl)c2c1CCC(=O)O.CCOC(=O)c1[nH]c2ccc(Cl)c(C(F)(F)F)c2c1CCC(=O)O.Cc1cc(C(F)(F)F)c2c(CCC(=O)O)c(C)[nH]c2c1.

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

The InChIKey is YAZUGHOHJDMTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO4.C15H16ClNO4.C14H12Cl2N2O6.C14H14F3NO2.C14H14N2O6/c1-2-24-14(23)13-7(3-6-10(21)22)11-9(20-13)5-4-8(16)12(11)15(17,18)19;1-3-21-15(20)14-9(4-5-12(18)19)10-6-8(2)7-11(16)13(10)17-14;1-2-24-14(21)12-6(3-4-9(19)20)10-11(16)8(18(22)23)5-7(15)13(10)17-12;1-7-5-10(14(15,16)17)13-9(3-4-12(19)20)8(2)18-11(13)6-7;1-2-22-12(17)6-4-9-10-7-8(16(20)21)3-5-11(10)15-13(9)14(18)19/h4-5,20H,2-3,6H2,1H3,(H,21,22);6-7,17H,3-5H2,1-2H3,(H,18,19);5,17H,2-4H2,1H3,(H,19,20);5-6,18H,3-4H2,1-2H3,(H,19,20);3,5,7,15H,2,4,6H2,1H3,(H,18,19).

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

3-(7-chloro-2-ethoxycarbonyl-5-methyl-1H-indol-3-yl)propanoic acid;3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(4,7-dichloro-2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid has a molecular weight of 1640.17 g/mol, XLogP of 17.03, 25 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-chloro-2-ethoxycarbonyl-5-methyl-1H-indol-3-yl)propanoic acid;3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(4,7-dichloro-2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 165099295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).