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

C24H21FN2O2 — CID 71209421

IUPACmethyl 1-[(4-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(C)nc2c(ccn2Cc2ccc(F)cc2)c1-c1ccc(C)cc1
InChIInChI=1S/C24H21FN2O2/c1-15-4-8-18(9-5-15)22-20-12-13-27(14-17-6-10-19(25)11-7-17)23(20)26-16(2)21(22)24(28)29-3/h4-13H,14H2,1-3H3
InChIKeyLRDZXFQABACYPZ-UHFFFAOYSA-N
MW388.44 g/mol
LogP5.29
Rot. Bonds4

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

methyl 1-[(4-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 71209421) has the molecular formula C24H21FN2O2 and a molecular weight of 388.44 g/mol. Its IUPAC name is methyl 1-[(4-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID71209421
Molecular FormulaC24H21FN2O2
Molecular Weight388.44 g/mol
Exact Mass388.16
IUPAC Namemethyl 1-[(4-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(C)nc2c(ccn2Cc2ccc(F)cc2)c1-c1ccc(C)cc1
InChIInChI=1S/C24H21FN2O2/c1-15-4-8-18(9-5-15)22-20-12-13-27(14-17-6-10-19(25)11-7-17)23(20)26-16(2)21(22)24(28)29-3/h4-13H,14H2,1-3H3
InChIKeyLRDZXFQABACYPZ-UHFFFAOYSA-N
XLogP5.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate (CID 71209421) is methyl 1-[(4-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-[(4-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-[(4-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1c(C)nc2c(ccn2Cc2ccc(F)cc2)c1-c1ccc(C)cc1.
What is the InChIKey of methyl 1-[(4-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is LRDZXFQABACYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2/c1-15-4-8-18(9-5-15)22-20-12-13-27(14-17-6-10-19(25)11-7-17)23(20)26-16(2)21(22)24(28)29-3/h4-13H,14H2,1-3H3.
What are the key properties of methyl 1-[(4-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 1-[(4-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 388.44 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 71209421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).