3-(1-benzyl-7-chloro-2-ethoxycarbonyl-5-methylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid

C44H41Cl2F3N2O8 — CID 159070180

About 3-(1-benzyl-7-chloro-2-ethoxycarbonyl-5-methylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid

3-(1-benzyl-7-chloro-2-ethoxycarbonyl-5-methylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid (PubChem CID 159070180) has the molecular formula C44H41Cl2F3N2O8 and a molecular weight of 853.72 g/mol. Its IUPAC name is 3-(1-benzyl-7-chloro-2-ethoxycarbonyl-5-methylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(1-benzyl-7-chloro-2-ethoxycarbonyl-5-methylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid
• PubChem CID: 159070180
• Molecular Formula: C44H41Cl2F3N2O8
• Molecular Weight: 853.72 g/mol
• Exact Mass: 852.22
• IUPAC Name: 3-(1-benzyl-7-chloro-2-ethoxycarbonyl-5-methylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid
• SMILES: CCOC(=O)c1c(CCC(=O)O)c2c(C(F)(F)F)c(Cl)ccc2n1Cc1ccccc1.CCOC(=O)c1c(CCC(=O)O)c2cc(C)cc(Cl)c2n1Cc1ccccc1
• InChI: InChI=1S/C22H19ClF3NO4.C22H22ClNO4/c1-2-31-21(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;1-3-28-22(27)21-16(9-10-19(25)26)17-11-14(2)12-18(23)20(17)24(21)13-15-7-5-4-6-8-15/h3-7,9-10H,2,8,11-12H2,1H3,(H,28,29);4-8,11-12H,3,9-10,13H2,1-2H3,(H,25,26)
• InChIKey: JZNWOKVGKBBJOG-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 137.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.72
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-7-chloro-2-ethoxycarbonyl-5-methylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid?

The IUPAC name of 3-(1-benzyl-7-chloro-2-ethoxycarbonyl-5-methylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid (CID 159070180) is 3-(1-benzyl-7-chloro-2-ethoxycarbonyl-5-methylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid.

What is the SMILES notation for 3-(1-benzyl-7-chloro-2-ethoxycarbonyl-5-methylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid?

The canonical SMILES for 3-(1-benzyl-7-chloro-2-ethoxycarbonyl-5-methylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid is CCOC(=O)c1c(CCC(=O)O)c2c(C(F)(F)F)c(Cl)ccc2n1Cc1ccccc1.CCOC(=O)c1c(CCC(=O)O)c2cc(C)cc(Cl)c2n1Cc1ccccc1.

What is the InChIKey of 3-(1-benzyl-7-chloro-2-ethoxycarbonyl-5-methylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid?

The InChIKey is JZNWOKVGKBBJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3NO4.C22H22ClNO4/c1-2-31-21(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;1-3-28-22(27)21-16(9-10-19(25)26)17-11-14(2)12-18(23)20(17)24(21)13-15-7-5-4-6-8-15/h3-7,9-10H,2,8,11-12H2,1H3,(H,28,29);4-8,11-12H,3,9-10,13H2,1-2H3,(H,25,26).

What are the key properties of 3-(1-benzyl-7-chloro-2-ethoxycarbonyl-5-methylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid?

3-(1-benzyl-7-chloro-2-ethoxycarbonyl-5-methylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid has a molecular weight of 853.72 g/mol, XLogP of 10.40, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzyl-7-chloro-2-ethoxycarbonyl-5-methylindol-3-yl)propanoic acid;3-[1-benzyl-5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)indol-3-yl]propanoic acid is sourced from PubChem (CID 159070180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).