methyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate

C20H20ClFN2O2 — CID 163389424

IUPACmethyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccc(Cl)c(F)c3)c(C)n(CC(C)C)c2n1
InChIInChI=1S/C20H20ClFN2O2/c1-11(2)10-24-12(3)18(13-5-7-15(21)16(22)9-13)14-6-8-17(20(25)26-4)23-19(14)24/h5-9,11H,10H2,1-4H3
InChIKeyZMDSNIUHFWBVGD-UHFFFAOYSA-N
MW374.84 g/mol
LogP5.25
Rot. Bonds4

About methyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate

methyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate (PubChem CID 163389424) has the molecular formula C20H20ClFN2O2 and a molecular weight of 374.84 g/mol. Its IUPAC name is methyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate
PubChem CID163389424
Molecular FormulaC20H20ClFN2O2
Molecular Weight374.84 g/mol
Exact Mass374.12
IUPAC Namemethyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccc(Cl)c(F)c3)c(C)n(CC(C)C)c2n1
InChIInChI=1S/C20H20ClFN2O2/c1-11(2)10-24-12(3)18(13-5-7-15(21)16(22)9-13)14-6-8-17(20(25)26-4)23-19(14)24/h5-9,11H,10H2,1-4H3
InChIKeyZMDSNIUHFWBVGD-UHFFFAOYSA-N
XLogP5.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.84
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate with MolForge

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Related Compounds

1h-Pyrrolo[2,3-b]pyridine-6-carboxylic acid,3-cyclohexyl-1-methyl-2-phenyl-
CID 514293
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-phenyl-pyrrolo[2,3-b]pyridine-6-carboxylic acid
CID 16072895
Sodium 6-[6-chloro-3-(2-methylpropyl)indol-1-yl]pyridine-2-carboxylate
CID 44448955
Methyl 9-[(4-chlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127028404
1-[(4-Tert-butylphenyl)methyl]-6-chloropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 127049978
Ethyl 1-(4-fluorophenyl)-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylate
CID 15652754
Ethyl 3-amino-6-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 135061722
Ethyl 1,2-diphenylpyrrolo[2,3-b]pyridine-6-carboxylate
CID 10871599
Ethyl 1-(4-methylphenyl)-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylate
CID 15652753
Methyl 2-(4-chlorophenyl)imidazo[1,2-a]pyridine-3-carboxylate
CID 101956763
methyl 6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 17026151
Methyl 2-(4-chlorophenyl)-10-cyclopropyl-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylate
CID 19916097

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate (CID 163389424) is methyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate is COC(=O)c1ccc2c(-c3ccc(Cl)c(F)c3)c(C)n(CC(C)C)c2n1.
What is the InChIKey of methyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate?
The InChIKey is ZMDSNIUHFWBVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O2/c1-11(2)10-24-12(3)18(13-5-7-15(21)16(22)9-13)14-6-8-17(20(25)26-4)23-19(14)24/h5-9,11H,10H2,1-4H3.
What are the key properties of methyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate?
methyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate has a molecular weight of 374.84 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate is sourced from PubChem (CID 163389424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).