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'}

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Related Compounds

5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonitrile
CID 163261106
1-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 156811370
1-(5-chloro-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 156810814
4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxybenzonitrile
CID 163260904
4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-N'-hydrazinylbenzenecarboximidamide
CID 163260922
5-ethenyl-1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine
CID 156810816
1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine
CID 163260880
3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile;1-methylpiperidine
CID 163260793
1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid
CID 177185591
4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid
CID 163260929
4,4-difluoro-1-methylpiperidine;1-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine
CID 176677737
4,4-difluoro-1-methylpiperidine;1-[[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 178044015

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).