methyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate

C23H17Cl2FN2O2 — CID 71209479

IUPACmethyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(C)nc2c(ccn2Cc2ccc(F)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2FN2O2/c1-13-20(23(29)30-2)21(14-3-6-16(24)7-4-14)18-9-10-28(22(18)27-13)12-15-5-8-17(26)11-19(15)25/h3-11H,12H2,1-2H3
InChIKeyKPOUFAFZKCMHCR-UHFFFAOYSA-N
MW443.31 g/mol
LogP6.29
Rot. Bonds4

About methyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate

methyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 71209479) has the molecular formula C23H17Cl2FN2O2 and a molecular weight of 443.31 g/mol. Its IUPAC name is methyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID71209479
Molecular FormulaC23H17Cl2FN2O2
Molecular Weight443.31 g/mol
Exact Mass442.07
IUPAC Namemethyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(C)nc2c(ccn2Cc2ccc(F)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2FN2O2/c1-13-20(23(29)30-2)21(14-3-6-16(24)7-4-14)18-9-10-28(22(18)27-13)12-15-5-8-17(26)11-19(15)25/h3-11H,12H2,1-2H3
InChIKeyKPOUFAFZKCMHCR-UHFFFAOYSA-N
XLogP6.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.31
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

Ethyl 3-(2-chloro-6-fluorophenyl)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 4400062
4-[3-(2,6-Dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
CID 118142030
7-(4-Chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid
CID 1473716
Ethyl 2-(6-chloroimidazo[1,2-a]pyridin-2-yl)benzenecarboxylate
CID 16195235
Methyl 2-(4-chlorophenyl)-3-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 51359798
Methyl 2-phenyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 53299407
4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
CID 150802389
4-[3-(2,6-Dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
CID 155535342
4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
CID 155556931
4-[3-(2-Chloro-6-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
CID 155569310
2-[1-[1-(4-Chlorophenyl)ethyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11638467
Methyl 2-[4-(1-aminocyclobutyl)phenyl]-8-chloro-3-phenylimidazo[1,2-a]pyridine-6-carboxylate
CID 56645236

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate (CID 71209479) is methyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1c(C)nc2c(ccn2Cc2ccc(F)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is KPOUFAFZKCMHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2FN2O2/c1-13-20(23(29)30-2)21(14-3-6-16(24)7-4-14)18-9-10-28(22(18)27-13)12-15-5-8-17(26)11-19(15)25/h3-11H,12H2,1-2H3.
What are the key properties of methyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 443.31 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 71209479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).