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

C30H23Cl2F3N4O3 — CID 11606918

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

3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-3H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 11606918) has the molecular formula C30H23Cl2F3N4O3 and a molecular weight of 615.44 g/mol. Its IUPAC name is 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-3H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-3H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 11606918
• Molecular Formula: C30H23Cl2F3N4O3
• Molecular Weight: 615.44 g/mol
• Exact Mass: 614.11
• IUPAC Name: 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-3H-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)cc1C1=Nc2cc(C(F)(F)F)ccc2C1
• InChI: InChI=1S/C30H23Cl2F3N4O3/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/h2-7,10-11,13-16H,8-9,12H2,1H3,(H,36,42)(H,40,41)
• InChIKey: MCBHODHOGDAQQN-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 96.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.44
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-3H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 11606918) is 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-3H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-3H-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)cc1C1=Nc2cc(C(F)(F)F)ccc2C1.

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

The InChIKey is MCBHODHOGDAQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2F3N4O3/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/h2-7,10-11,13-16H,8-9,12H2,1H3,(H,36,42)(H,40,41).

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

3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-3H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 615.44 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-3H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11606918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).