1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

C35H25BrN4O2S — CID 10416758

IUPAC1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Br)cnc21
InChIInChI=1S/C35H25BrN4O2S/c36-30-21-32-33(25-39(34(32)37-23-30)43(41,42)31-19-11-4-12-20-31)26-22-38-40(24-26)35(27-13-5-1-6-14-27,28-15-7-2-8-16-28)29-17-9-3-10-18-29/h1-25H
InChIKeyISFKVUKMLAXWBB-UHFFFAOYSA-N
MW645.58 g/mol
LogP7.74
Rot. Bonds7

About 1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 10416758) has the molecular formula C35H25BrN4O2S and a molecular weight of 645.58 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID10416758
Molecular FormulaC35H25BrN4O2S
Molecular Weight645.58 g/mol
Exact Mass644.09
IUPAC Name1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Br)cnc21
InChIInChI=1S/C35H25BrN4O2S/c36-30-21-32-33(25-39(34(32)37-23-30)43(41,42)31-19-11-4-12-20-31)26-22-38-40(24-26)35(27-13-5-1-6-14-27,28-15-7-2-8-16-28)29-17-9-3-10-18-29/h1-25H
InChIKeyISFKVUKMLAXWBB-UHFFFAOYSA-N
XLogP7.74
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.58
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 10416758) is 1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Br)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is ISFKVUKMLAXWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25BrN4O2S/c36-30-21-32-33(25-39(34(32)37-23-30)43(41,42)31-19-11-4-12-20-31)26-22-38-40(24-26)35(27-13-5-1-6-14-27,28-15-7-2-8-16-28)29-17-9-3-10-18-29/h1-25H.
What are the key properties of 1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 645.58 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 10416758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).