3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoic acid;ethyl 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoate

C68H74Cl2F6N6O6 — CID 87147303

About 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoic acid;ethyl 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoate

3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoic acid;ethyl 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoate (PubChem CID 87147303) has the molecular formula C68H74Cl2F6N6O6 and a molecular weight of 1256.27 g/mol. Its IUPAC name is 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoic acid;ethyl 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoic acid;ethyl 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoate
• PubChem CID: 87147303
• Molecular Formula: C68H74Cl2F6N6O6
• Molecular Weight: 1256.27 g/mol
• Exact Mass: 1254.50
• IUPAC Name: 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoic acid;ethyl 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoate
• SMILES: CCCCCCC(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1.CCCCCCC(Nc1ccc(C(=O)N(C)CCC(=O)OCC)cc1)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C35H39ClF3N3O3.C33H35ClF3N3O3/c1-4-6-7-8-12-30(40-28-16-13-24(14-17-28)34(44)41(3)20-19-33(43)45-5-2)32-22-25-21-27(36)15-18-31(25)42(32)29-11-9-10-26(23-29)35(37,38)39;1-3-4-5-6-10-28(38-26-14-11-22(12-15-26)32(43)39(2)18-17-31(41)42)30-20-23-19-25(34)13-16-29(23)40(30)27-9-7-8-24(21-27)33(35,36)37/h9-11,13-18,21-23,30,40H,4-8,12,19-20H2,1-3H3;7-9,11-16,19-21,28,38H,3-6,10,17-18H2,1-2H3,(H,41,42)
• InChIKey: KDHVLHGCDMGIBO-UHFFFAOYSA-N
• XLogP: 18.42
• TPSA: 138.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1256.27
LogP ≤ 5	18.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoic acid;ethyl 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoate?

The IUPAC name of 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoic acid;ethyl 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoate (CID 87147303) is 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoic acid;ethyl 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoate.

What is the SMILES notation for 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoic acid;ethyl 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoate?

The canonical SMILES for 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoic acid;ethyl 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoate is CCCCCCC(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1.CCCCCCC(Nc1ccc(C(=O)N(C)CCC(=O)OCC)cc1)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoic acid;ethyl 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoate?

The InChIKey is KDHVLHGCDMGIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClF3N3O3.C33H35ClF3N3O3/c1-4-6-7-8-12-30(40-28-16-13-24(14-17-28)34(44)41(3)20-19-33(43)45-5-2)32-22-25-21-27(36)15-18-31(25)42(32)29-11-9-10-26(23-29)35(37,38)39;1-3-4-5-6-10-28(38-26-14-11-22(12-15-26)32(43)39(2)18-17-31(41)42)30-20-23-19-25(34)13-16-29(23)40(30)27-9-7-8-24(21-27)33(35,36)37/h9-11,13-18,21-23,30,40H,4-8,12,19-20H2,1-3H3;7-9,11-16,19-21,28,38H,3-6,10,17-18H2,1-2H3,(H,41,42).

What are the key properties of 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoic acid;ethyl 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoate?

3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoic acid;ethyl 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoate has a molecular weight of 1256.27 g/mol, XLogP of 18.42, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoic acid;ethyl 3-[[4-[1-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]heptylamino]benzoyl]-methylamino]propanoate is sourced from PubChem (CID 87147303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).