6-[2-methyl-7-(4-methylphenyl)sulfanylindazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid

C24H19N3O2S — CID 157464355

IUPAC6-[2-methyl-7-(4-methylphenyl)sulfanylindazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid
SMILESCc1ccc(Sc2cccc3c(C4=Cc5nccc(C(=O)O)c5C4)n(C)nc23)cc1
InChIInChI=1S/C24H19N3O2S/c1-14-6-8-16(9-7-14)30-21-5-3-4-18-22(21)26-27(2)23(18)15-12-19-17(24(28)29)10-11-25-20(19)13-15/h3-11,13H,12H2,1-2H3,(H,28,29)
InChIKeyBUHJLYSTTRFYNM-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.22
Rot. Bonds4

About 6-[2-methyl-7-(4-methylphenyl)sulfanylindazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid

6-[2-methyl-7-(4-methylphenyl)sulfanylindazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid (PubChem CID 157464355) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is 6-[2-methyl-7-(4-methylphenyl)sulfanylindazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-[2-methyl-7-(4-methylphenyl)sulfanylindazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid
PubChem CID157464355
Molecular FormulaC24H19N3O2S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC Name6-[2-methyl-7-(4-methylphenyl)sulfanylindazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid
SMILESCc1ccc(Sc2cccc3c(C4=Cc5nccc(C(=O)O)c5C4)n(C)nc23)cc1
InChIInChI=1S/C24H19N3O2S/c1-14-6-8-16(9-7-14)30-21-5-3-4-18-22(21)26-27(2)23(18)15-12-19-17(24(28)29)10-11-25-20(19)13-15/h3-11,13H,12H2,1-2H3,(H,28,29)
InChIKeyBUHJLYSTTRFYNM-UHFFFAOYSA-N
XLogP5.22
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-methyl-7-(4-methylphenyl)sulfanylindazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid?
The IUPAC name of 6-[2-methyl-7-(4-methylphenyl)sulfanylindazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid (CID 157464355) is 6-[2-methyl-7-(4-methylphenyl)sulfanylindazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-[2-methyl-7-(4-methylphenyl)sulfanylindazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-[2-methyl-7-(4-methylphenyl)sulfanylindazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid is Cc1ccc(Sc2cccc3c(C4=Cc5nccc(C(=O)O)c5C4)n(C)nc23)cc1.
What is the InChIKey of 6-[2-methyl-7-(4-methylphenyl)sulfanylindazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid?
The InChIKey is BUHJLYSTTRFYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-14-6-8-16(9-7-14)30-21-5-3-4-18-22(21)26-27(2)23(18)15-12-19-17(24(28)29)10-11-25-20(19)13-15/h3-11,13H,12H2,1-2H3,(H,28,29).
What are the key properties of 6-[2-methyl-7-(4-methylphenyl)sulfanylindazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid?
6-[2-methyl-7-(4-methylphenyl)sulfanylindazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid has a molecular weight of 413.50 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-7-(4-methylphenyl)sulfanylindazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid is sourced from PubChem (CID 157464355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).