1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone

C24H28ClN3O4 — CID 155162091

IUPAC1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
SMILESCOCCOc1cnc2c(C(=O)CN3CCC(O)CC3)c(C)n(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C24H28ClN3O4/c1-16-23(22(30)15-27-9-7-19(29)8-10-27)24-21(13-20(14-26-24)32-12-11-31-2)28(16)18-5-3-17(25)4-6-18/h3-6,13-14,19,29H,7-12,15H2,1-2H3
InChIKeyZFSULKNALMLDNY-UHFFFAOYSA-N
MW457.96 g/mol
LogP3.65
Rot. Bonds8

About 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone

1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone (PubChem CID 155162091) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
PubChem CID155162091
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC Name1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
SMILESCOCCOc1cnc2c(C(=O)CN3CCC(O)CC3)c(C)n(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C24H28ClN3O4/c1-16-23(22(30)15-27-9-7-19(29)8-10-27)24-21(13-20(14-26-24)32-12-11-31-2)28(16)18-5-3-17(25)4-6-18/h3-6,13-14,19,29H,7-12,15H2,1-2H3
InChIKeyZFSULKNALMLDNY-UHFFFAOYSA-N
XLogP3.65
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?
The IUPAC name of 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone (CID 155162091) is 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?
The canonical SMILES for 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone is COCCOc1cnc2c(C(=O)CN3CCC(O)CC3)c(C)n(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?
The InChIKey is ZFSULKNALMLDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4/c1-16-23(22(30)15-27-9-7-19(29)8-10-27)24-21(13-20(14-26-24)32-12-11-31-2)28(16)18-5-3-17(25)4-6-18/h3-6,13-14,19,29H,7-12,15H2,1-2H3.
What are the key properties of 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?
1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone has a molecular weight of 457.96 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 155162091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).