3-[[4-[1-[5-(6-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C89H72Cl7F3N12O10 — CID 157450319

About 3-[[4-[1-[5-(6-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[1-[5-(6-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 157450319) has the molecular formula C89H72Cl7F3N12O10 and a molecular weight of 1774.79 g/mol. Its IUPAC name is 3-[[4-[1-[5-(6-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[5-(6-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 157450319
• Molecular Formula: C89H72Cl7F3N12O10
• Molecular Weight: 1774.79 g/mol
• Exact Mass: 1770.33
• IUPAC Name: 3-[[4-[1-[5-(6-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
• SMILES: CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1cc2ccc(C(F)(F)F)cc2[nH]1.CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1cc2ccc(Cl)cc2[nH]1.COc1ccc2[nH]c(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)cc2c1
• InChI: InChI=1S/C30H23Cl2F3N4O3.C30H26Cl2N4O4.C29H23Cl3N4O3/c1-16(17-2-4-18(5-3-17)29(42)36-9-8-28(40)41)39-27(15-25(38-39)20-10-22(31)14-23(32)11-20)26-12-19-6-7-21(30(33,34)35)13-24(19)37-26;1-17(18-3-5-19(6-4-18)30(39)33-10-9-29(37)38)36-28(16-26(35-36)20-11-22(31)15-23(32)12-20)27-14-21-13-24(40-2)7-8-25(21)34-27;1-16(17-2-4-18(5-3-17)29(39)33-9-8-28(37)38)36-27(26-12-19-6-7-21(30)14-24(19)34-26)15-25(35-36)20-10-22(31)13-23(32)11-20/h2-7,10-16,37H,8-9H2,1H3,(H,36,42)(H,40,41);3-8,11-17,34H,9-10H2,1-2H3,(H,33,39)(H,37,38);2-7,10-16,34H,8-9H2,1H3,(H,33,39)(H,37,38)
• InChIKey: BSSKWHOVZCCLMC-UHFFFAOYSA-N
• XLogP: 22.14
• TPSA: 309.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1774.79
LogP ≤ 5	22.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-(6-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[5-(6-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 157450319) is 3-[[4-[1-[5-(6-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[5-(6-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[5-(6-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1cc2ccc(C(F)(F)F)cc2[nH]1.CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1cc2ccc(Cl)cc2[nH]1.COc1ccc2[nH]c(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)cc2c1.

What is the InChIKey of 3-[[4-[1-[5-(6-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The InChIKey is BSSKWHOVZCCLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2F3N4O3.C30H26Cl2N4O4.C29H23Cl3N4O3/c1-16(17-2-4-18(5-3-17)29(42)36-9-8-28(40)41)39-27(15-25(38-39)20-10-22(31)14-23(32)11-20)26-12-19-6-7-21(30(33,34)35)13-24(19)37-26;1-17(18-3-5-19(6-4-18)30(39)33-10-9-29(37)38)36-28(16-26(35-36)20-11-22(31)15-23(32)12-20)27-14-21-13-24(40-2)7-8-25(21)34-27;1-16(17-2-4-18(5-3-17)29(39)33-9-8-28(37)38)36-27(26-12-19-6-7-21(30)14-24(19)34-26)15-25(35-36)20-10-22(31)13-23(32)11-20/h2-7,10-16,37H,8-9H2,1H3,(H,36,42)(H,40,41);3-8,11-17,34H,9-10H2,1-2H3,(H,33,39)(H,37,38);2-7,10-16,34H,8-9H2,1H3,(H,33,39)(H,37,38).

What are the key properties of 3-[[4-[1-[5-(6-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

3-[[4-[1-[5-(6-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 1774.79 g/mol, XLogP of 22.14, 25 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[5-(6-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 157450319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).