2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

C18H15F3N2O2 — CID 11645962

IUPAC2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O2/c1-11-15(9-16(24)25)14-3-2-8-22-17(14)23(11)10-12-4-6-13(7-5-12)18(19,20)21/h2-8H,9-10H2,1H3,(H,24,25)
InChIKeyHHBHAJJFIBUNBJ-UHFFFAOYSA-N
MW348.32 g/mol
LogP4.04
Rot. Bonds4

About 2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11645962) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is 2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11645962
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O2/c1-11-15(9-16(24)25)14-3-2-8-22-17(14)23(11)10-12-4-6-13(7-5-12)18(19,20)21/h2-8H,9-10H2,1H3,(H,24,25)
InChIKeyHHBHAJJFIBUNBJ-UHFFFAOYSA-N
XLogP4.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11645962) is 2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is HHBHAJJFIBUNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c1-11-15(9-16(24)25)14-3-2-8-22-17(14)23(11)10-12-4-6-13(7-5-12)18(19,20)21/h2-8H,9-10H2,1H3,(H,24,25).
What are the key properties of 2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 348.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11645962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).