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

C21H17N3O4S — CID 44529741

IUPAC4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)c1
InChIInChI=1S/C21H17N3O4S/c1-29(27,28)24-17-4-2-3-15(9-17)16-10-18-19(12-23-20(18)22-11-16)13-5-7-14(8-6-13)21(25)26/h2-12,24H,1H3,(H,22,23)(H,25,26)
InChIKeyVLDBBHQKBRULCO-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.97
Rot. Bonds5

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

4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 44529741) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
PubChem CID44529741
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)c1
InChIInChI=1S/C21H17N3O4S/c1-29(27,28)24-17-4-2-3-15(9-17)16-10-18-19(12-23-20(18)22-11-16)13-5-7-14(8-6-13)21(25)26/h2-12,24H,1H3,(H,22,23)(H,25,26)
InChIKeyVLDBBHQKBRULCO-UHFFFAOYSA-N
XLogP3.97
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 44529741) is 4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)c1.
What is the InChIKey of 4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is VLDBBHQKBRULCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-29(27,28)24-17-4-2-3-15(9-17)16-10-18-19(12-23-20(18)22-11-16)13-5-7-14(8-6-13)21(25)26/h2-12,24H,1H3,(H,22,23)(H,25,26).
What are the key properties of 4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 407.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 44529741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).