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

C36H28N4S — CID 67588145

IUPAC1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21
InChIInChI=1S/C36H28N4S/c1-39-26-34(33-22-32(24-37-35(33)39)41-31-20-12-5-13-21-31)27-23-38-40(25-27)36(28-14-6-2-7-15-28,29-16-8-3-9-17-29)30-18-10-4-11-19-30/h2-26H,1H3
InChIKeyBAFSKVRKZMXVGA-UHFFFAOYSA-N
MW548.72 g/mol
LogP8.43
Rot. Bonds7

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

1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 67588145) has the molecular formula C36H28N4S and a molecular weight of 548.72 g/mol. Its IUPAC name is 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID67588145
Molecular FormulaC36H28N4S
Molecular Weight548.72 g/mol
Exact Mass548.20
IUPAC Name1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21
InChIInChI=1S/C36H28N4S/c1-39-26-34(33-22-32(24-37-35(33)39)41-31-20-12-5-13-21-31)27-23-38-40(25-27)36(28-14-6-2-7-15-28,29-16-8-3-9-17-29)30-18-10-4-11-19-30/h2-26H,1H3
InChIKeyBAFSKVRKZMXVGA-UHFFFAOYSA-N
XLogP8.43
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 67588145) is 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is Cn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21.
What is the InChIKey of 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is BAFSKVRKZMXVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4S/c1-39-26-34(33-22-32(24-37-35(33)39)41-31-20-12-5-13-21-31)27-23-38-40(25-27)36(28-14-6-2-7-15-28,29-16-8-3-9-17-29)30-18-10-4-11-19-30/h2-26H,1H3.
What are the key properties of 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 548.72 g/mol, XLogP of 8.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67588145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).