5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

C19H20N4O4S — CID 91110177

IUPAC5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3cnc4[nH]cc(C(=O)O)c4c3)cc2)CC1
InChIInChI=1S/C19H20N4O4S/c1-22-6-8-23(9-7-22)28(26,27)15-4-2-13(3-5-15)14-10-16-17(19(24)25)12-21-18(16)20-11-14/h2-5,10-12H,6-9H2,1H3,(H,20,21)(H,24,25)
InChIKeyOGJNVADOUJLPJG-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.86
Rot. Bonds4

About 5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 91110177) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
PubChem CID91110177
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3cnc4[nH]cc(C(=O)O)c4c3)cc2)CC1
InChIInChI=1S/C19H20N4O4S/c1-22-6-8-23(9-7-22)28(26,27)15-4-2-13(3-5-15)14-10-16-17(19(24)25)12-21-18(16)20-11-14/h2-5,10-12H,6-9H2,1H3,(H,20,21)(H,24,25)
InChIKeyOGJNVADOUJLPJG-UHFFFAOYSA-N
XLogP1.86
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 91110177) is 5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid is CN1CCN(S(=O)(=O)c2ccc(-c3cnc4[nH]cc(C(=O)O)c4c3)cc2)CC1.
What is the InChIKey of 5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is OGJNVADOUJLPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-22-6-8-23(9-7-22)28(26,27)15-4-2-13(3-5-15)14-10-16-17(19(24)25)12-21-18(16)20-11-14/h2-5,10-12H,6-9H2,1H3,(H,20,21)(H,24,25).
What are the key properties of 5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 400.46 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 91110177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).