1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone

C24H29ClN4O2S — CID 122694797

IUPAC1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
SMILESCSNCCc1cnc2c(C(=O)CN3CCC(O)CC3)c(C)n(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C24H29ClN4O2S/c1-16-23(22(31)15-28-11-8-20(30)9-12-28)24-21(13-17(14-26-24)7-10-27-32-2)29(16)19-5-3-18(25)4-6-19/h3-6,13-14,20,27,30H,7-12,15H2,1-2H3
InChIKeyZSWNEGCXXZQUTN-UHFFFAOYSA-N
MW473.04 g/mol
LogP4.04
Rot. Bonds8

About 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone

1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone (PubChem CID 122694797) has the molecular formula C24H29ClN4O2S and a molecular weight of 473.04 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
PubChem CID122694797
Molecular FormulaC24H29ClN4O2S
Molecular Weight473.04 g/mol
Exact Mass472.17
IUPAC Name1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
SMILESCSNCCc1cnc2c(C(=O)CN3CCC(O)CC3)c(C)n(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C24H29ClN4O2S/c1-16-23(22(31)15-28-11-8-20(30)9-12-28)24-21(13-17(14-26-24)7-10-27-32-2)29(16)19-5-3-18(25)4-6-19/h3-6,13-14,20,27,30H,7-12,15H2,1-2H3
InChIKeyZSWNEGCXXZQUTN-UHFFFAOYSA-N
XLogP4.04
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.04
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?
The IUPAC name of 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone (CID 122694797) is 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?
The canonical SMILES for 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone is CSNCCc1cnc2c(C(=O)CN3CCC(O)CC3)c(C)n(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?
The InChIKey is ZSWNEGCXXZQUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2S/c1-16-23(22(31)15-28-11-8-20(30)9-12-28)24-21(13-17(14-26-24)7-10-27-32-2)29(16)19-5-3-18(25)4-6-19/h3-6,13-14,20,27,30H,7-12,15H2,1-2H3.
What are the key properties of 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?
1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone has a molecular weight of 473.04 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 122694797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).