2-[1-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C19H20N2O4S — CID 11603173

IUPAC2-[1-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(Cn2c(C)c(CC(=O)O)c3cccnc32)cc1
InChIInChI=1S/C19H20N2O4S/c1-3-26(24,25)15-8-6-14(7-9-15)12-21-13(2)17(11-18(22)23)16-5-4-10-20-19(16)21/h4-10H,3,11-12H2,1-2H3,(H,22,23)
InChIKeyYXHUHTUHWNTZIH-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.81
Rot. Bonds6

About 2-[1-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11603173) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[1-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11603173
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name2-[1-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(Cn2c(C)c(CC(=O)O)c3cccnc32)cc1
InChIInChI=1S/C19H20N2O4S/c1-3-26(24,25)15-8-6-14(7-9-15)12-21-13(2)17(11-18(22)23)16-5-4-10-20-19(16)21/h4-10H,3,11-12H2,1-2H3,(H,22,23)
InChIKeyYXHUHTUHWNTZIH-UHFFFAOYSA-N
XLogP2.81
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11603173) is 2-[1-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is CCS(=O)(=O)c1ccc(Cn2c(C)c(CC(=O)O)c3cccnc32)cc1.
What is the InChIKey of 2-[1-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is YXHUHTUHWNTZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-3-26(24,25)15-8-6-14(7-9-15)12-21-13(2)17(11-18(22)23)16-5-4-10-20-19(16)21/h4-10H,3,11-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[1-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 372.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11603173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).