2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-2,6-dimethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C24H22N2O4S — CID 127033599

IUPAC2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-2,6-dimethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)c(C)n(Cc3ccccc3S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C24H22N2O4S/c1-16-12-13-20-21(14-23(27)28)17(2)26(24(20)25-16)15-18-8-6-7-11-22(18)31(29,30)19-9-4-3-5-10-19/h3-13H,14-15H2,1-2H3,(H,27,28)
InChIKeyLDRZMIAENWFUJF-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.16
Rot. Bonds6

About 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-2,6-dimethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-2,6-dimethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 127033599) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-2,6-dimethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-2,6-dimethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID127033599
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-2,6-dimethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)c(C)n(Cc3ccccc3S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C24H22N2O4S/c1-16-12-13-20-21(14-23(27)28)17(2)26(24(20)25-16)15-18-8-6-7-11-22(18)31(29,30)19-9-4-3-5-10-19/h3-13H,14-15H2,1-2H3,(H,27,28)
InChIKeyLDRZMIAENWFUJF-UHFFFAOYSA-N
XLogP4.16
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-2,6-dimethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-2,6-dimethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 127033599) is 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-2,6-dimethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-2,6-dimethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-2,6-dimethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc2c(CC(=O)O)c(C)n(Cc3ccccc3S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-2,6-dimethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is LDRZMIAENWFUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-16-12-13-20-21(14-23(27)28)17(2)26(24(20)25-16)15-18-8-6-7-11-22(18)31(29,30)19-9-4-3-5-10-19/h3-13H,14-15H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-2,6-dimethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-2,6-dimethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 434.52 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-2,6-dimethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 127033599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).