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

C24H20ClFN2O2 — CID 71209420

IUPACmethyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(C)nc2c(ccn2Cc2ccc(Cl)cc2F)c1-c1ccc(C)cc1
InChIInChI=1S/C24H20ClFN2O2/c1-14-4-6-16(7-5-14)22-19-10-11-28(13-17-8-9-18(25)12-20(17)26)23(19)27-15(2)21(22)24(29)30-3/h4-12H,13H2,1-3H3
InChIKeyPNDWFHBJCVAARK-UHFFFAOYSA-N
MW422.89 g/mol
LogP5.95
Rot. Bonds4

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

methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 71209420) has the molecular formula C24H20ClFN2O2 and a molecular weight of 422.89 g/mol. Its IUPAC name is methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID71209420
Molecular FormulaC24H20ClFN2O2
Molecular Weight422.89 g/mol
Exact Mass422.12
IUPAC Namemethyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(C)nc2c(ccn2Cc2ccc(Cl)cc2F)c1-c1ccc(C)cc1
InChIInChI=1S/C24H20ClFN2O2/c1-14-4-6-16(7-5-14)22-19-10-11-28(13-17-8-9-18(25)12-20(17)26)23(19)27-15(2)21(22)24(29)30-3/h4-12H,13H2,1-3H3
InChIKeyPNDWFHBJCVAARK-UHFFFAOYSA-N
XLogP5.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate (CID 71209420) is methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1c(C)nc2c(ccn2Cc2ccc(Cl)cc2F)c1-c1ccc(C)cc1.
What is the InChIKey of methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is PNDWFHBJCVAARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O2/c1-14-4-6-16(7-5-14)22-19-10-11-28(13-17-8-9-18(25)12-20(17)26)23(19)27-15(2)21(22)24(29)30-3/h4-12H,13H2,1-3H3.
What are the key properties of methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 422.89 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 71209420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).