1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-6-carboxylic acid

C24H19N3O4S — CID 22477555

IUPAC1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-6-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2c(-c3cn(C)c4cc(C(=O)O)ccc34)cc3cccnc32)cc1
InChIInChI=1S/C24H19N3O4S/c1-15-5-8-18(9-6-15)32(30,31)27-22(12-16-4-3-11-25-23(16)27)20-14-26(2)21-13-17(24(28)29)7-10-19(20)21/h3-14H,1-2H3,(H,28,29)
InChIKeyMNCQGMSUEJYTMF-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.44
Rot. Bonds4

About 1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-6-carboxylic acid

1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-6-carboxylic acid (PubChem CID 22477555) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-6-carboxylic acid
PubChem CID22477555
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-6-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2c(-c3cn(C)c4cc(C(=O)O)ccc34)cc3cccnc32)cc1
InChIInChI=1S/C24H19N3O4S/c1-15-5-8-18(9-6-15)32(30,31)27-22(12-16-4-3-11-25-23(16)27)20-14-26(2)21-13-17(24(28)29)7-10-19(20)21/h3-14H,1-2H3,(H,28,29)
InChIKeyMNCQGMSUEJYTMF-UHFFFAOYSA-N
XLogP4.44
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-6-carboxylic acid?
The IUPAC name of 1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-6-carboxylic acid (CID 22477555) is 1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-6-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-6-carboxylic acid?
The canonical SMILES for 1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-6-carboxylic acid is Cc1ccc(S(=O)(=O)n2c(-c3cn(C)c4cc(C(=O)O)ccc34)cc3cccnc32)cc1.
What is the InChIKey of 1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-6-carboxylic acid?
The InChIKey is MNCQGMSUEJYTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-15-5-8-18(9-6-15)32(30,31)27-22(12-16-4-3-11-25-23(16)27)20-14-26(2)21-13-17(24(28)29)7-10-19(20)21/h3-14H,1-2H3,(H,28,29).
What are the key properties of 1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-6-carboxylic acid?
1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-6-carboxylic acid has a molecular weight of 445.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-6-carboxylic acid is sourced from PubChem (CID 22477555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).