1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(1H-indazol-6-yl)pyrrolo[2,3-b]pyridine

C21H17BrN4O2S — CID 141257539

IUPAC1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(1H-indazol-6-yl)pyrrolo[2,3-b]pyridine
SMILESCC1(S(=O)(=O)n2c(-c3ccc4cn[nH]c4c3)cc3cccnc32)C=CC(Br)=CC1
InChIInChI=1S/C21H17BrN4O2S/c1-21(8-6-17(22)7-9-21)29(27,28)26-19(12-15-3-2-10-23-20(15)26)14-4-5-16-13-24-25-18(16)11-14/h2-8,10-13H,9H2,1H3,(H,24,25)
InChIKeyBYAXYNYUKPDPIN-UHFFFAOYSA-N
MW469.36 g/mol
LogP4.75
Rot. Bonds3

About 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(1H-indazol-6-yl)pyrrolo[2,3-b]pyridine

1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(1H-indazol-6-yl)pyrrolo[2,3-b]pyridine (PubChem CID 141257539) has the molecular formula C21H17BrN4O2S and a molecular weight of 469.36 g/mol. Its IUPAC name is 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(1H-indazol-6-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(1H-indazol-6-yl)pyrrolo[2,3-b]pyridine
PubChem CID141257539
Molecular FormulaC21H17BrN4O2S
Molecular Weight469.36 g/mol
Exact Mass468.03
IUPAC Name1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(1H-indazol-6-yl)pyrrolo[2,3-b]pyridine
SMILESCC1(S(=O)(=O)n2c(-c3ccc4cn[nH]c4c3)cc3cccnc32)C=CC(Br)=CC1
InChIInChI=1S/C21H17BrN4O2S/c1-21(8-6-17(22)7-9-21)29(27,28)26-19(12-15-3-2-10-23-20(15)26)14-4-5-16-13-24-25-18(16)11-14/h2-8,10-13H,9H2,1H3,(H,24,25)
InChIKeyBYAXYNYUKPDPIN-UHFFFAOYSA-N
XLogP4.75
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(1H-indazol-6-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(1H-indazol-6-yl)pyrrolo[2,3-b]pyridine (CID 141257539) is 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(1H-indazol-6-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(1H-indazol-6-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(1H-indazol-6-yl)pyrrolo[2,3-b]pyridine is CC1(S(=O)(=O)n2c(-c3ccc4cn[nH]c4c3)cc3cccnc32)C=CC(Br)=CC1.
What is the InChIKey of 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(1H-indazol-6-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is BYAXYNYUKPDPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2S/c1-21(8-6-17(22)7-9-21)29(27,28)26-19(12-15-3-2-10-23-20(15)26)14-4-5-16-13-24-25-18(16)11-14/h2-8,10-13H,9H2,1H3,(H,24,25).
What are the key properties of 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(1H-indazol-6-yl)pyrrolo[2,3-b]pyridine?
1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(1H-indazol-6-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 469.36 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(1H-indazol-6-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 141257539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).