2-[1-ethyl-4-(4-fluorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C24H29FN2O3 — CID 71576362

IUPAC2-[1-ethyl-4-(4-fluorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCn1c(C)c(C)c2c(-c3ccc(F)cc3)c(C(OC(C)(C)C)C(=O)O)c(C)nc21
InChIInChI=1S/C24H29FN2O3/c1-8-27-15(4)13(2)18-20(16-9-11-17(25)12-10-16)19(14(3)26-22(18)27)21(23(28)29)30-24(5,6)7/h9-12,21H,8H2,1-7H3,(H,28,29)
InChIKeyOJVUXYRNWVMNKC-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.73
Rot. Bonds5

About 2-[1-ethyl-4-(4-fluorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[1-ethyl-4-(4-fluorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71576362) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[1-ethyl-4-(4-fluorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[1-ethyl-4-(4-fluorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71576362
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name2-[1-ethyl-4-(4-fluorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCn1c(C)c(C)c2c(-c3ccc(F)cc3)c(C(OC(C)(C)C)C(=O)O)c(C)nc21
InChIInChI=1S/C24H29FN2O3/c1-8-27-15(4)13(2)18-20(16-9-11-17(25)12-10-16)19(14(3)26-22(18)27)21(23(28)29)30-24(5,6)7/h9-12,21H,8H2,1-7H3,(H,28,29)
InChIKeyOJVUXYRNWVMNKC-UHFFFAOYSA-N
XLogP5.73
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-4-(4-fluorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[1-ethyl-4-(4-fluorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71576362) is 2-[1-ethyl-4-(4-fluorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[1-ethyl-4-(4-fluorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[1-ethyl-4-(4-fluorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCn1c(C)c(C)c2c(-c3ccc(F)cc3)c(C(OC(C)(C)C)C(=O)O)c(C)nc21.
What is the InChIKey of 2-[1-ethyl-4-(4-fluorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is OJVUXYRNWVMNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-8-27-15(4)13(2)18-20(16-9-11-17(25)12-10-16)19(14(3)26-22(18)27)21(23(28)29)30-24(5,6)7/h9-12,21H,8H2,1-7H3,(H,28,29).
What are the key properties of 2-[1-ethyl-4-(4-fluorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[1-ethyl-4-(4-fluorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 412.51 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-4-(4-fluorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71576362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).