1-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde

C19H17N3OS — CID 177185570

IUPAC1-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde
SMILESCSC(C)(C)C#Cc1ccc(-n2ccc3cc(C=O)cnc32)cn1
InChIInChI=1S/C19H17N3OS/c1-19(2,24-3)8-6-16-4-5-17(12-20-16)22-9-7-15-10-14(13-23)11-21-18(15)22/h4-5,7,9-13H,1-3H3
InChIKeyKCJJNAGMJYYJDX-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.73
Rot. Bonds3

About 1-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde

1-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde (PubChem CID 177185570) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name1-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde
PubChem CID177185570
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name1-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde
SMILESCSC(C)(C)C#Cc1ccc(-n2ccc3cc(C=O)cnc32)cn1
InChIInChI=1S/C19H17N3OS/c1-19(2,24-3)8-6-16-4-5-17(12-20-16)22-9-7-15-10-14(13-23)11-21-18(15)22/h4-5,7,9-13H,1-3H3
InChIKeyKCJJNAGMJYYJDX-UHFFFAOYSA-N
XLogP3.73
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde 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-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The IUPAC name of 1-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde (CID 177185570) is 1-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde.
What is the SMILES notation for 1-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The canonical SMILES for 1-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde is CSC(C)(C)C#Cc1ccc(-n2ccc3cc(C=O)cnc32)cn1.
What is the InChIKey of 1-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The InChIKey is KCJJNAGMJYYJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-19(2,24-3)8-6-16-4-5-17(12-20-16)22-9-7-15-10-14(13-23)11-21-18(15)22/h4-5,7,9-13H,1-3H3.
What are the key properties of 1-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde?
1-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde has a molecular weight of 335.43 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde is sourced from PubChem (CID 177185570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).