[1-(3-methylsulfinylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone

C20H21N3O2S — CID 178044013

IUPAC[1-(3-methylsulfinylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
SMILESCS(=O)c1cccc(-n2ccc3cc(C(=O)N4CCCCC4)cnc32)c1
InChIInChI=1S/C20H21N3O2S/c1-26(25)18-7-5-6-17(13-18)23-11-8-15-12-16(14-21-19(15)23)20(24)22-9-3-2-4-10-22/h5-8,11-14H,2-4,9-10H2,1H3
InChIKeyBYAFFAMASJTDKE-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.39
Rot. Bonds3

About [1-(3-methylsulfinylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone

[1-(3-methylsulfinylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone (PubChem CID 178044013) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is [1-(3-methylsulfinylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(3-methylsulfinylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
PubChem CID178044013
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name[1-(3-methylsulfinylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
SMILESCS(=O)c1cccc(-n2ccc3cc(C(=O)N4CCCCC4)cnc32)c1
InChIInChI=1S/C20H21N3O2S/c1-26(25)18-7-5-6-17(13-18)23-11-8-15-12-16(14-21-19(15)23)20(24)22-9-3-2-4-10-22/h5-8,11-14H,2-4,9-10H2,1H3
InChIKeyBYAFFAMASJTDKE-UHFFFAOYSA-N
XLogP3.39
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-phenylpyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone
CID 164780325
piperidin-1-yl-(1-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-5-yl)methanone
CID 156810735
[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 164969812
[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811184
[1-(6-amino-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811222
4-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile
CID 156811294
[5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid
CID 167448824
1-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)ethanone
CID 165056065
(3-methylpiperidin-1-yl)-(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)methanone
CID 175586985
carbon dioxide;[(3S)-3-methylpiperidin-1-yl]-(1-phenylpyrrolo[2,3-b]pyridin-5-yl)methanone;sulfane
CID 165105605
azepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167448880
(4,4-difluoropiperidin-1-yl)-[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;ethane
CID 156811391

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylsulfinylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-(3-methylsulfinylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone (CID 178044013) is [1-(3-methylsulfinylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-(3-methylsulfinylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-(3-methylsulfinylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone is CS(=O)c1cccc(-n2ccc3cc(C(=O)N4CCCCC4)cnc32)c1.
What is the InChIKey of [1-(3-methylsulfinylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone?
The InChIKey is BYAFFAMASJTDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-26(25)18-7-5-6-17(13-18)23-11-8-15-12-16(14-21-19(15)23)20(24)22-9-3-2-4-10-22/h5-8,11-14H,2-4,9-10H2,1H3.
What are the key properties of [1-(3-methylsulfinylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone?
[1-(3-methylsulfinylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone has a molecular weight of 367.47 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylsulfinylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 178044013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).