4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid

C27H20N2O4S — CID 68941399

IUPAC4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)O)cc3)c3cc(-c4ccccc4)cnc32)cc1
InChIInChI=1S/C27H20N2O4S/c1-18-7-13-23(14-8-18)34(32,33)29-17-25(20-9-11-21(12-10-20)27(30)31)24-15-22(16-28-26(24)29)19-5-3-2-4-6-19/h2-17H,1H3,(H,30,31)
InChIKeyWCTQIUMYFZZRQB-UHFFFAOYSA-N
MW468.53 g/mol
LogP5.61
Rot. Bonds5

About 4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid

4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 68941399) has the molecular formula C27H20N2O4S and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid
PubChem CID68941399
Molecular FormulaC27H20N2O4S
Molecular Weight468.53 g/mol
Exact Mass468.11
IUPAC Name4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)O)cc3)c3cc(-c4ccccc4)cnc32)cc1
InChIInChI=1S/C27H20N2O4S/c1-18-7-13-23(14-8-18)34(32,33)29-17-25(20-9-11-21(12-10-20)27(30)31)24-15-22(16-28-26(24)29)19-5-3-2-4-6-19/h2-17H,1H3,(H,30,31)
InChIKeyWCTQIUMYFZZRQB-UHFFFAOYSA-N
XLogP5.61
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 68941399) is 4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)O)cc3)c3cc(-c4ccccc4)cnc32)cc1.
What is the InChIKey of 4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is WCTQIUMYFZZRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O4S/c1-18-7-13-23(14-8-18)34(32,33)29-17-25(20-9-11-21(12-10-20)27(30)31)24-15-22(16-28-26(24)29)19-5-3-2-4-6-19/h2-17H,1H3,(H,30,31).
What are the key properties of 4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 468.53 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 68941399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).