2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid

C25H21N3O5S — CID 22477508

IUPAC2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid
SMILESCOc1ccc2c(c1)c(-c1cc3c(C(=O)O)ccnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C
InChIInChI=1S/C25H21N3O5S/c1-15-4-7-17(8-5-15)34(31,32)28-23(13-20-18(25(29)30)10-11-26-24(20)28)21-14-27(2)22-9-6-16(33-3)12-19(21)22/h4-14H,1-3H3,(H,29,30)
InChIKeyGVIQYHUCZGKJLM-UHFFFAOYSA-N
MW475.53 g/mol
LogP4.45
Rot. Bonds5

About 2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid

2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid (PubChem CID 22477508) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid
PubChem CID22477508
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid
SMILESCOc1ccc2c(c1)c(-c1cc3c(C(=O)O)ccnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C
InChIInChI=1S/C25H21N3O5S/c1-15-4-7-17(8-5-15)34(31,32)28-23(13-20-18(25(29)30)10-11-26-24(20)28)21-14-27(2)22-9-6-16(33-3)12-19(21)22/h4-14H,1-3H3,(H,29,30)
InChIKeyGVIQYHUCZGKJLM-UHFFFAOYSA-N
XLogP4.45
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid?
The IUPAC name of 2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid (CID 22477508) is 2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid is COc1ccc2c(c1)c(-c1cc3c(C(=O)O)ccnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C.
What is the InChIKey of 2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid?
The InChIKey is GVIQYHUCZGKJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-15-4-7-17(8-5-15)34(31,32)28-23(13-20-18(25(29)30)10-11-26-24(20)28)21-14-27(2)22-9-6-16(33-3)12-19(21)22/h4-14H,1-3H3,(H,29,30).
What are the key properties of 2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid?
2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid has a molecular weight of 475.53 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 22477508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).