2-[1-methyl-6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]indol-3-yl]acetic acid

C25H24F3N3O3 — CID 10412476

IUPAC2-[1-methyl-6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]indol-3-yl]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(C)COc1ccc2c(CC(=O)O)cn(C)c2c1
InChIInChI=1S/C25H24F3N3O3/c1-15(14-34-20-8-9-21-17(10-24(32)33)12-30(3)23(21)11-20)22-13-31(29-16(22)2)19-6-4-18(5-7-19)25(26,27)28/h4-9,11-13,15H,10,14H2,1-3H3,(H,32,33)
InChIKeyQFMNFVIOXCQVLM-UHFFFAOYSA-N
MW471.48 g/mol
LogP5.50
Rot. Bonds7

About 2-[1-methyl-6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]indol-3-yl]acetic acid

2-[1-methyl-6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]indol-3-yl]acetic acid (PubChem CID 10412476) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-[1-methyl-6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-methyl-6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]indol-3-yl]acetic acid
PubChem CID10412476
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name2-[1-methyl-6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]indol-3-yl]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(C)COc1ccc2c(CC(=O)O)cn(C)c2c1
InChIInChI=1S/C25H24F3N3O3/c1-15(14-34-20-8-9-21-17(10-24(32)33)12-30(3)23(21)11-20)22-13-31(29-16(22)2)19-6-4-18(5-7-19)25(26,27)28/h4-9,11-13,15H,10,14H2,1-3H3,(H,32,33)
InChIKeyQFMNFVIOXCQVLM-UHFFFAOYSA-N
XLogP5.50
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-methyl-6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]indol-3-yl]acetic acid (CID 10412476) is 2-[1-methyl-6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-methyl-6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-methyl-6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]indol-3-yl]acetic acid is Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(C)COc1ccc2c(CC(=O)O)cn(C)c2c1.
What is the InChIKey of 2-[1-methyl-6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]indol-3-yl]acetic acid?
The InChIKey is QFMNFVIOXCQVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-15(14-34-20-8-9-21-17(10-24(32)33)12-30(3)23(21)11-20)22-13-31(29-16(22)2)19-6-4-18(5-7-19)25(26,27)28/h4-9,11-13,15H,10,14H2,1-3H3,(H,32,33).
What are the key properties of 2-[1-methyl-6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]indol-3-yl]acetic acid?
2-[1-methyl-6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]indol-3-yl]acetic acid has a molecular weight of 471.48 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]indol-3-yl]acetic acid is sourced from PubChem (CID 10412476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).