1-[6-[2-[[3-[4-(4-heptylphenyl)-2-methoxyphenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C44H39F3N4O4 — CID 151062799

About 1-[6-[2-[[3-[4-(4-heptylphenyl)-2-methoxyphenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[3-[4-(4-heptylphenyl)-2-methoxyphenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 151062799) has the molecular formula C44H39F3N4O4 and a molecular weight of 744.81 g/mol. Its IUPAC name is 1-[6-[2-[[3-[4-(4-heptylphenyl)-2-methoxyphenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[[3-[4-(4-heptylphenyl)-2-methoxyphenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 151062799
• Molecular Formula: C44H39F3N4O4
• Molecular Weight: 744.81 g/mol
• Exact Mass: 744.29
• IUPAC Name: 1-[6-[2-[[3-[4-(4-heptylphenyl)-2-methoxyphenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: CCCCCCCc1ccc(-c2ccc(-c3c(Oc4ccccc4-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)[nH]c4ccccc34)c(OC)c2)cc1
• InChI: InChI=1S/C44H39F3N4O4/c1-3-4-5-6-7-13-28-20-22-29(23-21-28)30-24-25-33(38(26-30)54-2)40-32-15-8-10-16-36(32)50-42(40)55-37-18-11-9-14-31(37)35-17-12-19-39(49-35)51-41(44(45,46)47)34(27-48-51)43(52)53/h8-12,14-27,50H,3-7,13H2,1-2H3,(H,52,53)
• InChIKey: MGNGWXGGJQPLPX-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 102.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.81
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[3-[4-(4-heptylphenyl)-2-methoxyphenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[2-[[3-[4-(4-heptylphenyl)-2-methoxyphenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 151062799) is 1-[6-[2-[[3-[4-(4-heptylphenyl)-2-methoxyphenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[2-[[3-[4-(4-heptylphenyl)-2-methoxyphenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[2-[[3-[4-(4-heptylphenyl)-2-methoxyphenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCCCCCCc1ccc(-c2ccc(-c3c(Oc4ccccc4-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)[nH]c4ccccc34)c(OC)c2)cc1.

What is the InChIKey of 1-[6-[2-[[3-[4-(4-heptylphenyl)-2-methoxyphenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is MGNGWXGGJQPLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39F3N4O4/c1-3-4-5-6-7-13-28-20-22-29(23-21-28)30-24-25-33(38(26-30)54-2)40-32-15-8-10-16-36(32)50-42(40)55-37-18-11-9-14-31(37)35-17-12-19-39(49-35)51-41(44(45,46)47)34(27-48-51)43(52)53/h8-12,14-27,50H,3-7,13H2,1-2H3,(H,52,53).

What are the key properties of 1-[6-[2-[[3-[4-(4-heptylphenyl)-2-methoxyphenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[6-[2-[[3-[4-(4-heptylphenyl)-2-methoxyphenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 744.81 g/mol, XLogP of 11.78, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[[3-[4-(4-heptylphenyl)-2-methoxyphenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 151062799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).