3-[4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid

C23H20N2O4S — CID 11953126

IUPAC3-[4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
SMILESCS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc(CCC(=O)O)cc4)c3c2)c1
InChIInChI=1S/C23H20N2O4S/c1-30(28,29)19-4-2-3-17(11-19)18-12-20-21(14-25-23(20)24-13-18)16-8-5-15(6-9-16)7-10-22(26)27/h2-6,8-9,11-14H,7,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyUXFYDSZRRLQYKN-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.32
Rot. Bonds6

About 3-[4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid

3-[4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid (PubChem CID 11953126) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-[4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
PubChem CID11953126
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name3-[4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
SMILESCS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc(CCC(=O)O)cc4)c3c2)c1
InChIInChI=1S/C23H20N2O4S/c1-30(28,29)19-4-2-3-17(11-19)18-12-20-21(14-25-23(20)24-13-18)16-8-5-15(6-9-16)7-10-22(26)27/h2-6,8-9,11-14H,7,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyUXFYDSZRRLQYKN-UHFFFAOYSA-N
XLogP4.32
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid (CID 11953126) is 3-[4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid is CS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc(CCC(=O)O)cc4)c3c2)c1.
What is the InChIKey of 3-[4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid?
The InChIKey is UXFYDSZRRLQYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-30(28,29)19-4-2-3-17(11-19)18-12-20-21(14-25-23(20)24-13-18)16-8-5-15(6-9-16)7-10-22(26)27/h2-6,8-9,11-14H,7,10H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 3-[4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid?
3-[4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid has a molecular weight of 420.49 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 11953126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).