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

C23H21N3O4S — CID 11953124

IUPAC3-[4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
SMILESCS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(CCC(=O)O)cc4)c3c2)c1
InChIInChI=1S/C23H21N3O4S/c1-31(29,30)26-19-4-2-3-17(11-19)18-12-20-21(14-25-23(20)24-13-18)16-8-5-15(6-9-16)7-10-22(27)28/h2-6,8-9,11-14,26H,7,10H2,1H3,(H,24,25)(H,27,28)
InChIKeyPXJBRCKEHOVXGB-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.29
Rot. Bonds7

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

3-[4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid (PubChem CID 11953124) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 3-[4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
PubChem CID11953124
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name3-[4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
SMILESCS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(CCC(=O)O)cc4)c3c2)c1
InChIInChI=1S/C23H21N3O4S/c1-31(29,30)26-19-4-2-3-17(11-19)18-12-20-21(14-25-23(20)24-13-18)16-8-5-15(6-9-16)7-10-22(27)28/h2-6,8-9,11-14,26H,7,10H2,1H3,(H,24,25)(H,27,28)
InChIKeyPXJBRCKEHOVXGB-UHFFFAOYSA-N
XLogP4.29
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid (CID 11953124) is 3-[4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid is CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(CCC(=O)O)cc4)c3c2)c1.
What is the InChIKey of 3-[4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid?
The InChIKey is PXJBRCKEHOVXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-31(29,30)26-19-4-2-3-17(11-19)18-12-20-21(14-25-23(20)24-13-18)16-8-5-15(6-9-16)7-10-22(27)28/h2-6,8-9,11-14,26H,7,10H2,1H3,(H,24,25)(H,27,28).
What are the key properties of 3-[4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid?
3-[4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid has a molecular weight of 435.51 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 11953124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).