3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic 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-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid

C71H69Cl5F3N7O22 — CID 158237222

About 3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic 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-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid

3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic 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-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid (PubChem CID 158237222) has the molecular formula C71H69Cl5F3N7O22 and a molecular weight of 1606.62 g/mol. Its IUPAC name is 3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic 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-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic 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-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid
• PubChem CID: 158237222
• Molecular Formula: C71H69Cl5F3N7O22
• Molecular Weight: 1606.62 g/mol
• Exact Mass: 1603.29
• IUPAC Name: 3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic 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-(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.Cc1cc2[nH]c(C)c(CCC(=O)O)c2cc1Cl
• InChI: InChI=1S/C15H13ClF3NO4.C15H16ClNO4.C14H12Cl2N2O6.C14H14N2O6.C13H14ClNO2/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;1-2-22-12(17)6-4-9-10-7-8(16(20)21)3-5-11(10)15-13(9)14(18)19;1-7-5-12-10(6-11(7)14)9(8(2)15-12)3-4-13(16)17/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);3,5,7,15H,2,4,6H2,1H3,(H,18,19);5-6,15H,3-4H2,1-2H3,(H,16,17)
• InChIKey: GFCMYJRGMWKOKG-UHFFFAOYSA-N
• XLogP: 16.66
• TPSA: 456.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1606.62
LogP ≤ 5	16.66
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-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic 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-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid?

The IUPAC name of 3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic 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-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid (CID 158237222) is 3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic 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-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid.

What is the SMILES notation for 3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic 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-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid?

The canonical SMILES for 3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic 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-(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.Cc1cc2[nH]c(C)c(CCC(=O)O)c2cc1Cl.

What is the InChIKey of 3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic 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-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid?

The InChIKey is GFCMYJRGMWKOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO4.C15H16ClNO4.C14H12Cl2N2O6.C14H14N2O6.C13H14ClNO2/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;1-2-22-12(17)6-4-9-10-7-8(16(20)21)3-5-11(10)15-13(9)14(18)19;1-7-5-12-10(6-11(7)14)9(8(2)15-12)3-4-13(16)17/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);3,5,7,15H,2,4,6H2,1H3,(H,18,19);5-6,15H,3-4H2,1-2H3,(H,16,17).

What are the key properties of 3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic 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-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid?

3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic 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-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid has a molecular weight of 1606.62 g/mol, XLogP of 16.66, 25 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic 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-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 158237222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).