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

C25H23FN2O2 — CID 71209454

IUPACmethyl 1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(C)nc2c(ccn2C(C)c2ccc(F)cc2)c1-c1ccc(C)cc1
InChIInChI=1S/C25H23FN2O2/c1-15-5-7-19(8-6-15)23-21-13-14-28(17(3)18-9-11-20(26)12-10-18)24(21)27-16(2)22(23)25(29)30-4/h5-14,17H,1-4H3
InChIKeyYTOTUTIOULUJHV-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.86
Rot. Bonds4

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

methyl 1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 71209454) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID71209454
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Namemethyl 1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(C)nc2c(ccn2C(C)c2ccc(F)cc2)c1-c1ccc(C)cc1
InChIInChI=1S/C25H23FN2O2/c1-15-5-7-19(8-6-15)23-21-13-14-28(17(3)18-9-11-20(26)12-10-18)24(21)27-16(2)22(23)25(29)30-4/h5-14,17H,1-4H3
InChIKeyYTOTUTIOULUJHV-UHFFFAOYSA-N
XLogP5.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate (CID 71209454) is methyl 1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1c(C)nc2c(ccn2C(C)c2ccc(F)cc2)c1-c1ccc(C)cc1.
What is the InChIKey of methyl 1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is YTOTUTIOULUJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-15-5-7-19(8-6-15)23-21-13-14-28(17(3)18-9-11-20(26)12-10-18)24(21)27-16(2)22(23)25(29)30-4/h5-14,17H,1-4H3.
What are the key properties of methyl 1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 71209454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).