4-(2,4-dichlorophenyl)-6-(dimethylcarbamoyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl chloride

C18H14Cl3N3O3 — CID 165366960

IUPAC4-(2,4-dichlorophenyl)-6-(dimethylcarbamoyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl chloride
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C(=O)Cl)C(=O)N(C(=O)N(C)C)C2
InChIInChI=1S/C18H14Cl3N3O3/c1-8-13(16(21)25)14(10-5-4-9(19)6-11(10)20)15-12(22-8)7-24(17(15)26)18(27)23(2)3/h4-6H,7H2,1-3H3
InChIKeyMSIVOYBWDYRRQZ-UHFFFAOYSA-N
MW426.69 g/mol
LogP4.38
Rot. Bonds2

About 4-(2,4-dichlorophenyl)-6-(dimethylcarbamoyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl chloride

4-(2,4-dichlorophenyl)-6-(dimethylcarbamoyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl chloride (PubChem CID 165366960) has the molecular formula C18H14Cl3N3O3 and a molecular weight of 426.69 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-6-(dimethylcarbamoyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl chloride.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-6-(dimethylcarbamoyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl chloride
PubChem CID165366960
Molecular FormulaC18H14Cl3N3O3
Molecular Weight426.69 g/mol
Exact Mass425.01
IUPAC Name4-(2,4-dichlorophenyl)-6-(dimethylcarbamoyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl chloride
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C(=O)Cl)C(=O)N(C(=O)N(C)C)C2
InChIInChI=1S/C18H14Cl3N3O3/c1-8-13(16(21)25)14(10-5-4-9(19)6-11(10)20)15-12(22-8)7-24(17(15)26)18(27)23(2)3/h4-6H,7H2,1-3H3
InChIKeyMSIVOYBWDYRRQZ-UHFFFAOYSA-N
XLogP4.38
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.69
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 143338166
2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid
CID 67504568
3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid
CID 15950616
tert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate
CID 73333319
[4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium
CID 78226013
[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid
CID 67504650
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 163876330
3-(2,4-dichlorophenyl)-5-methyl-1,2-thiazole-4-carbonyl chloride
CID 154099500
ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate
CID 67505048
tert-butyl 4-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate
CID 160691172
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide
CID 15950835
tert-butyl N-[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate
CID 91471870

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-6-(dimethylcarbamoyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl chloride?
The IUPAC name of 4-(2,4-dichlorophenyl)-6-(dimethylcarbamoyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl chloride (CID 165366960) is 4-(2,4-dichlorophenyl)-6-(dimethylcarbamoyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl chloride.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-6-(dimethylcarbamoyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl chloride?
The canonical SMILES for 4-(2,4-dichlorophenyl)-6-(dimethylcarbamoyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl chloride is Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C(=O)Cl)C(=O)N(C(=O)N(C)C)C2.
What is the InChIKey of 4-(2,4-dichlorophenyl)-6-(dimethylcarbamoyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl chloride?
The InChIKey is MSIVOYBWDYRRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3N3O3/c1-8-13(16(21)25)14(10-5-4-9(19)6-11(10)20)15-12(22-8)7-24(17(15)26)18(27)23(2)3/h4-6H,7H2,1-3H3.
What are the key properties of 4-(2,4-dichlorophenyl)-6-(dimethylcarbamoyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl chloride?
4-(2,4-dichlorophenyl)-6-(dimethylcarbamoyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl chloride has a molecular weight of 426.69 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-6-(dimethylcarbamoyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl chloride is sourced from PubChem (CID 165366960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).