3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indole-5-carboxylic acid

C24H19N3O5S — CID 22477628

IUPAC3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indole-5-carboxylic acid
SMILESCOc1ccnc2c1cc(-c1c[nH]c3ccc(C(=O)O)cc13)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H19N3O5S/c1-14-3-6-16(7-4-14)33(30,31)27-21(12-18-22(32-2)9-10-25-23(18)27)19-13-26-20-8-5-15(24(28)29)11-17(19)20/h3-13,26H,1-2H3,(H,28,29)
InChIKeyATVKLWZYDITWCA-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.44
Rot. Bonds5

About 3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indole-5-carboxylic acid

3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indole-5-carboxylic acid (PubChem CID 22477628) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is 3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indole-5-carboxylic acid
PubChem CID22477628
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Name3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indole-5-carboxylic acid
SMILESCOc1ccnc2c1cc(-c1c[nH]c3ccc(C(=O)O)cc13)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H19N3O5S/c1-14-3-6-16(7-4-14)33(30,31)27-21(12-18-22(32-2)9-10-25-23(18)27)19-13-26-20-8-5-15(24(28)29)11-17(19)20/h3-13,26H,1-2H3,(H,28,29)
InChIKeyATVKLWZYDITWCA-UHFFFAOYSA-N
XLogP4.44
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indole-5-carboxylic acid (CID 22477628) is 3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indole-5-carboxylic acid is COc1ccnc2c1cc(-c1c[nH]c3ccc(C(=O)O)cc13)n2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indole-5-carboxylic acid?
The InChIKey is ATVKLWZYDITWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-14-3-6-16(7-4-14)33(30,31)27-21(12-18-22(32-2)9-10-25-23(18)27)19-13-26-20-8-5-15(24(28)29)11-17(19)20/h3-13,26H,1-2H3,(H,28,29).
What are the key properties of 3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indole-5-carboxylic acid?
3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indole-5-carboxylic acid has a molecular weight of 461.50 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 22477628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).