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

C25H30ClN3O4 — CID 118085831

IUPAC1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone
SMILESCOCCOc1cnc2c(C(=O)CN3CCC(OC)CC3)c(C)n(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C25H30ClN3O4/c1-17-24(23(30)16-28-10-8-20(32-3)9-11-28)25-22(14-21(15-27-25)33-13-12-31-2)29(17)19-6-4-18(26)5-7-19/h4-7,14-15,20H,8-13,16H2,1-3H3
InChIKeyLHSWKMAJDIHLNC-UHFFFAOYSA-N
MW471.99 g/mol
LogP4.31
Rot. Bonds9

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

1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone (PubChem CID 118085831) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone
PubChem CID118085831
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC Name1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone
SMILESCOCCOc1cnc2c(C(=O)CN3CCC(OC)CC3)c(C)n(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C25H30ClN3O4/c1-17-24(23(30)16-28-10-8-20(32-3)9-11-28)25-22(14-21(15-27-25)33-13-12-31-2)29(17)19-6-4-18(26)5-7-19/h4-7,14-15,20H,8-13,16H2,1-3H3
InChIKeyLHSWKMAJDIHLNC-UHFFFAOYSA-N
XLogP4.31
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.31
H-Bond Donors ≤ 50
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-methoxypiperidin-1-yl)ethanone?
The IUPAC name of 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone (CID 118085831) is 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-methoxypiperidin-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-methoxypiperidin-1-yl)ethanone?
The canonical SMILES for 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone is COCCOc1cnc2c(C(=O)CN3CCC(OC)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-methoxypiperidin-1-yl)ethanone?
The InChIKey is LHSWKMAJDIHLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-17-24(23(30)16-28-10-8-20(32-3)9-11-28)25-22(14-21(15-27-25)33-13-12-31-2)29(17)19-6-4-18(26)5-7-19/h4-7,14-15,20H,8-13,16H2,1-3H3.
What are the key properties of 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone?
1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone has a molecular weight of 471.99 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 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-methoxypiperidin-1-yl)ethanone is sourced from PubChem (CID 118085831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).