methyl 3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrrolo[2,3-b]pyridine-6-carboxylate

C17H13Cl2FN2O3 — CID 146638204

IUPACmethyl 3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2c(n1)N(Cc1c(F)cccc1Cl)C(=O)C2(C)Cl
InChIInChI=1S/C17H13Cl2FN2O3/c1-17(19)10-6-7-13(15(23)25-2)21-14(10)22(16(17)24)8-9-11(18)4-3-5-12(9)20/h3-7H,8H2,1-2H3
InChIKeyAJDIAIJKUYVOGE-UHFFFAOYSA-N
MW383.21 g/mol
LogP3.66
Rot. Bonds3

About methyl 3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrrolo[2,3-b]pyridine-6-carboxylate

methyl 3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrrolo[2,3-b]pyridine-6-carboxylate (PubChem CID 146638204) has the molecular formula C17H13Cl2FN2O3 and a molecular weight of 383.21 g/mol. Its IUPAC name is methyl 3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrrolo[2,3-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrrolo[2,3-b]pyridine-6-carboxylate
PubChem CID146638204
Molecular FormulaC17H13Cl2FN2O3
Molecular Weight383.21 g/mol
Exact Mass382.03
IUPAC Namemethyl 3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2c(n1)N(Cc1c(F)cccc1Cl)C(=O)C2(C)Cl
InChIInChI=1S/C17H13Cl2FN2O3/c1-17(19)10-6-7-13(15(23)25-2)21-14(10)22(16(17)24)8-9-11(18)4-3-5-12(9)20/h3-7H,8H2,1-2H3
InChIKeyAJDIAIJKUYVOGE-UHFFFAOYSA-N
XLogP3.66
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
CID 142502443
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643661
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinoline-7-carboxylate
CID 142502304
methyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
CID 142502388
1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]indole-6-carboxamide
CID 170073824
1-[(2-chloro-6-fluorophenyl)methyl]pyrrole-2,5-dione
CID 82117290
1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxoindole-6-carboxamide
CID 146592690
methyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 129138321
methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate
CID 43087990
(3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 1425884
methyl 2-[(2-chloro-6-fluorophenyl)methylamino]-5-fluorobenzoate
CID 43735543
methyl 2-[7-[(2-chloro-6-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetate
CID 73259091

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrrolo[2,3-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrrolo[2,3-b]pyridine-6-carboxylate (CID 146638204) is methyl 3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrrolo[2,3-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrrolo[2,3-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrrolo[2,3-b]pyridine-6-carboxylate is COC(=O)c1ccc2c(n1)N(Cc1c(F)cccc1Cl)C(=O)C2(C)Cl.
What is the InChIKey of methyl 3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrrolo[2,3-b]pyridine-6-carboxylate?
The InChIKey is AJDIAIJKUYVOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN2O3/c1-17(19)10-6-7-13(15(23)25-2)21-14(10)22(16(17)24)8-9-11(18)4-3-5-12(9)20/h3-7H,8H2,1-2H3.
What are the key properties of methyl 3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrrolo[2,3-b]pyridine-6-carboxylate?
methyl 3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrrolo[2,3-b]pyridine-6-carboxylate has a molecular weight of 383.21 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrrolo[2,3-b]pyridine-6-carboxylate is sourced from PubChem (CID 146638204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).