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

C46H31F3N4O4 — CID 150978026

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

1-[6-[2-[[3-[4-[2-(1H-inden-1-yl)-4-methoxyphenyl]phenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 150978026) has the molecular formula C46H31F3N4O4 and a molecular weight of 760.77 g/mol. Its IUPAC name is 1-[6-[2-[[3-[4-[2-(1H-inden-1-yl)-4-methoxyphenyl]phenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[[3-[4-[2-(1H-inden-1-yl)-4-methoxyphenyl]phenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 150978026
• Molecular Formula: C46H31F3N4O4
• Molecular Weight: 760.77 g/mol
• Exact Mass: 760.23
• IUPAC Name: 1-[6-[2-[[3-[4-[2-(1H-inden-1-yl)-4-methoxyphenyl]phenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: COc1ccc(-c2ccc(-c3c(Oc4ccccc4-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)[nH]c4ccccc34)cc2)c(C2C=Cc3ccccc32)c1
• InChI: InChI=1S/C46H31F3N4O4/c1-56-30-22-24-32(36(25-30)33-23-21-27-9-2-3-10-31(27)33)28-17-19-29(20-18-28)42-35-12-4-6-13-39(35)52-44(42)57-40-15-7-5-11-34(40)38-14-8-16-41(51-38)53-43(46(47,48)49)37(26-50-53)45(54)55/h2-26,33,52H,1H3,(H,54,55)
• InChIKey: LPMRGKXZXJOQDD-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 102.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.77
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[6-[2-[[3-[4-[2-(1H-inden-1-yl)-4-methoxyphenyl]phenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 150978026) is 1-[6-[2-[[3-[4-[2-(1H-inden-1-yl)-4-methoxyphenyl]phenyl]-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-[2-(1H-inden-1-yl)-4-methoxyphenyl]phenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[2-[[3-[4-[2-(1H-inden-1-yl)-4-methoxyphenyl]phenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1ccc(-c2ccc(-c3c(Oc4ccccc4-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)[nH]c4ccccc34)cc2)c(C2C=Cc3ccccc32)c1.

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

The InChIKey is LPMRGKXZXJOQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31F3N4O4/c1-56-30-22-24-32(36(25-30)33-23-21-27-9-2-3-10-31(27)33)28-17-19-29(20-18-28)42-35-12-4-6-13-39(35)52-44(42)57-40-15-7-5-11-34(40)38-14-8-16-41(51-38)53-43(46(47,48)49)37(26-50-53)45(54)55/h2-26,33,52H,1H3,(H,54,55).

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

1-[6-[2-[[3-[4-[2-(1H-inden-1-yl)-4-methoxyphenyl]phenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 760.77 g/mol, XLogP of 11.43, 9 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-[2-(1H-inden-1-yl)-4-methoxyphenyl]phenyl]-1H-indol-2-yl]oxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 150978026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).