2-[1-(3-chloropropyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide

C17H13Cl3N4O2 — CID 110169955

IUPAC2-[1-(3-chloropropyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide
SMILESO=C(Nc1c(Cl)cncc1Cl)C(=O)c1cn(CCCCl)c2ncccc12
InChIInChI=1S/C17H13Cl3N4O2/c18-4-2-6-24-9-11(10-3-1-5-22-16(10)24)15(25)17(26)23-14-12(19)7-21-8-13(14)20/h1,3,5,7-9H,2,4,6H2,(H,21,23,26)
InChIKeyYRFLRQVNHQUSJJ-UHFFFAOYSA-N
MW411.68 g/mol
LogP4.19
Rot. Bonds6

About 2-[1-(3-chloropropyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide

2-[1-(3-chloropropyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide (PubChem CID 110169955) has the molecular formula C17H13Cl3N4O2 and a molecular weight of 411.68 g/mol. Its IUPAC name is 2-[1-(3-chloropropyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-(3-chloropropyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide
PubChem CID110169955
Molecular FormulaC17H13Cl3N4O2
Molecular Weight411.68 g/mol
Exact Mass410.01
IUPAC Name2-[1-(3-chloropropyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide
SMILESO=C(Nc1c(Cl)cncc1Cl)C(=O)c1cn(CCCCl)c2ncccc12
InChIInChI=1S/C17H13Cl3N4O2/c18-4-2-6-24-9-11(10-3-1-5-22-16(10)24)15(25)17(26)23-14-12(19)7-21-8-13(14)20/h1,3,5,7-9H,2,4,6H2,(H,21,23,26)
InChIKeyYRFLRQVNHQUSJJ-UHFFFAOYSA-N
XLogP4.19
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.68
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichloro-4-pyridinyl)-2-oxo-2-[1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetamide
CID 110170775
methyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate
CID 58719772
1-tert-butyl-N-(3,5-dichloro-4-pyridinyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110169313
2-[1-[(4-chlorophenyl)methyl]-5-hydroxyindol-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide
CID 110167947
4-oxo-1-pentyl-1,8-naphthyridine-3-carboxylic acid
CID 23636390
1-[1-(4-butoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 141421133
dipotassium;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide;carbonate
CID 157152632
2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 162081237
N-(2-ethylphenyl)-1-propylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162961
[3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate
CID 15429129
(2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 167995276
1-[1-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 118567251

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloropropyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide?
The IUPAC name of 2-[1-(3-chloropropyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide (CID 110169955) is 2-[1-(3-chloropropyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide.
What is the SMILES notation for 2-[1-(3-chloropropyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide?
The canonical SMILES for 2-[1-(3-chloropropyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide is O=C(Nc1c(Cl)cncc1Cl)C(=O)c1cn(CCCCl)c2ncccc12.
What is the InChIKey of 2-[1-(3-chloropropyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide?
The InChIKey is YRFLRQVNHQUSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N4O2/c18-4-2-6-24-9-11(10-3-1-5-22-16(10)24)15(25)17(26)23-14-12(19)7-21-8-13(14)20/h1,3,5,7-9H,2,4,6H2,(H,21,23,26).
What are the key properties of 2-[1-(3-chloropropyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide?
2-[1-(3-chloropropyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide has a molecular weight of 411.68 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloropropyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide is sourced from PubChem (CID 110169955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).