3-[(1,4,6-trimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]propanoic acid

C13H18N2O3 — CID 58001911

IUPAC3-[(1,4,6-trimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]propanoic acid
SMILESCc1nc2c(c(C)c1OCCC(=O)O)CCN2C
InChIInChI=1S/C13H18N2O3/c1-8-10-4-6-15(3)13(10)14-9(2)12(8)18-7-5-11(16)17/h4-7H2,1-3H3,(H,16,17)
InChIKeyATSHPQAGOPEZAN-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.54
Rot. Bonds4

About 3-[(1,4,6-trimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]propanoic acid

3-[(1,4,6-trimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]propanoic acid (PubChem CID 58001911) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[(1,4,6-trimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]propanoic acid.

Molecular Properties

Compound Name3-[(1,4,6-trimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]propanoic acid
PubChem CID58001911
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[(1,4,6-trimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]propanoic acid
SMILESCc1nc2c(c(C)c1OCCC(=O)O)CCN2C
InChIInChI=1S/C13H18N2O3/c1-8-10-4-6-15(3)13(10)14-9(2)12(8)18-7-5-11(16)17/h4-7H2,1-3H3,(H,16,17)
InChIKeyATSHPQAGOPEZAN-UHFFFAOYSA-N
XLogP1.54
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,4,6-trimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]propanoic acid?
The IUPAC name of 3-[(1,4,6-trimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]propanoic acid (CID 58001911) is 3-[(1,4,6-trimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]propanoic acid.
What is the SMILES notation for 3-[(1,4,6-trimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]propanoic acid?
The canonical SMILES for 3-[(1,4,6-trimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]propanoic acid is Cc1nc2c(c(C)c1OCCC(=O)O)CCN2C.
What is the InChIKey of 3-[(1,4,6-trimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]propanoic acid?
The InChIKey is ATSHPQAGOPEZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-10-4-6-15(3)13(10)14-9(2)12(8)18-7-5-11(16)17/h4-7H2,1-3H3,(H,16,17).
What are the key properties of 3-[(1,4,6-trimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]propanoic acid?
3-[(1,4,6-trimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4,6-trimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]propanoic acid is sourced from PubChem (CID 58001911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).