1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

C43H36N4O4S — CID 59238856

IUPAC1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(C3=CCC4(CC3)OCCO4)cnc21
InChIInChI=1S/C43H36N4O4S/c48-52(49,38-19-11-4-12-20-38)46-31-40(39-27-33(28-44-41(39)46)32-21-23-42(24-22-32)50-25-26-51-42)34-29-45-47(30-34)43(35-13-5-1-6-14-35,36-15-7-2-8-16-36)37-17-9-3-10-18-37/h1-21,27-31H,22-26H2
InChIKeyXOSCGPUHXFYUSV-UHFFFAOYSA-N
MW704.85 g/mol
LogP8.29
Rot. Bonds8

About 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59238856) has the molecular formula C43H36N4O4S and a molecular weight of 704.85 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID59238856
Molecular FormulaC43H36N4O4S
Molecular Weight704.85 g/mol
Exact Mass704.25
IUPAC Name1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(C3=CCC4(CC3)OCCO4)cnc21
InChIInChI=1S/C43H36N4O4S/c48-52(49,38-19-11-4-12-20-38)46-31-40(39-27-33(28-44-41(39)46)32-21-23-42(24-22-32)50-25-26-51-42)34-29-45-47(30-34)43(35-13-5-1-6-14-35,36-15-7-2-8-16-36)37-17-9-3-10-18-37/h1-21,27-31H,22-26H2
InChIKeyXOSCGPUHXFYUSV-UHFFFAOYSA-N
XLogP8.29
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.85
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 59238856) is 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(C3=CCC4(CC3)OCCO4)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is XOSCGPUHXFYUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N4O4S/c48-52(49,38-19-11-4-12-20-38)46-31-40(39-27-33(28-44-41(39)46)32-21-23-42(24-22-32)50-25-26-51-42)34-29-45-47(30-34)43(35-13-5-1-6-14-35,36-15-7-2-8-16-36)37-17-9-3-10-18-37/h1-21,27-31H,22-26H2.
What are the key properties of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 704.85 g/mol, XLogP of 8.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59238856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).