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

C24H28ClN3O3 — CID 118085823

IUPAC1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
SMILESCOCCOc1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C24H28ClN3O3/c1-17-23(22(29)16-27-10-4-3-5-11-27)24-21(14-20(15-26-24)31-13-12-30-2)28(17)19-8-6-18(25)7-9-19/h6-9,14-15H,3-5,10-13,16H2,1-2H3
InChIKeyCAIVJNPUZDWKKB-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.68
Rot. Bonds8

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

1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (PubChem CID 118085823) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
PubChem CID118085823
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
SMILESCOCCOc1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C24H28ClN3O3/c1-17-23(22(29)16-27-10-4-3-5-11-27)24-21(14-20(15-26-24)31-13-12-30-2)28(17)19-8-6-18(25)7-9-19/h6-9,14-15H,3-5,10-13,16H2,1-2H3
InChIKeyCAIVJNPUZDWKKB-UHFFFAOYSA-N
XLogP4.68
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-piperidin-1-ylethanone?
The IUPAC name of 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (CID 118085823) is 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is COCCOc1cnc2c(C(=O)CN3CCCCC3)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-piperidin-1-ylethanone?
The InChIKey is CAIVJNPUZDWKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-17-23(22(29)16-27-10-4-3-5-11-27)24-21(14-20(15-26-24)31-13-12-30-2)28(17)19-8-6-18(25)7-9-19/h6-9,14-15H,3-5,10-13,16H2,1-2H3.
What are the key properties of 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?
1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 441.96 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-piperidin-1-ylethanone is sourced from PubChem (CID 118085823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).