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

C19H17F3N2O2 — CID 67218961

IUPAC2-[2-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1C(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O2/c1-11(13-5-7-14(8-6-13)19(20,21)22)24-12(2)16(10-17(25)26)15-4-3-9-23-18(15)24/h3-9,11H,10H2,1-2H3,(H,25,26)
InChIKeyZIIBKQIEASHQES-UHFFFAOYSA-N
MW362.35 g/mol
LogP4.60
Rot. Bonds4

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

2-[2-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 67218961) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is 2-[2-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID67218961
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Name2-[2-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1C(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O2/c1-11(13-5-7-14(8-6-13)19(20,21)22)24-12(2)16(10-17(25)26)15-4-3-9-23-18(15)24/h3-9,11H,10H2,1-2H3,(H,25,26)
InChIKeyZIIBKQIEASHQES-UHFFFAOYSA-N
XLogP4.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 54.60
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-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 67218961) is 2-[2-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1C(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is ZIIBKQIEASHQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c1-11(13-5-7-14(8-6-13)19(20,21)22)24-12(2)16(10-17(25)26)15-4-3-9-23-18(15)24/h3-9,11H,10H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[2-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 362.35 g/mol, XLogP of 4.60, 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-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 67218961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).