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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Related Compounds

1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-methoxy-1-methyl-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 507794
7-[(3-Chloro-4-fluorophenyl)methoxy]-1,5-naphthyridine-3-carboxamide
CID 86296657
WO2022101184, Example 3
CID 163298573
3-Benzyl-6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridine
CID 171471463
6-[4-(4-Methylpiperazin-1-yl)phenyl]-3-phenylfuro[3,2-b]pyridine
CID 171471526
6-[4-(4-Methylpiperazin-1-yl)phenyl]-3-(1-phenylethyl)furo[3,2-b]pyridine
CID 171512511
2-[3-[(4-chlorophenyl)methyl]-7-methoxyindolizin-1-yl]-2-oxo-N-pyridin-3-ylacetamide
CID 90665865
7-[(3-Chlorophenyl)methoxy]-1,5-naphthyridine-3-carboxamide
CID 86296468
7-[(3-chlorophenyl)methoxy]-N-methyl-1,5-naphthyridine-3-carboxamide
CID 86296659
4-(6-Methoxy-2-methyl-3-(2-(piperidin-1-yl)acetyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)benzonitrile
CID 118078681
4-[3-[2-(4-Hydroxypiperidin-1-yl)acetyl]-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
CID 118085776
4-[6-Ethoxy-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
CID 118085780

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).