ethyl 1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate

C23H20FN3O3 — CID 25225844

IUPACethyl 1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc[nH]c2=O)c2nc(C)ccc2n1Cc1ccccc1F
InChIInChI=1S/C23H20FN3O3/c1-3-30-23(29)21-19(16-8-6-12-25-22(16)28)20-18(11-10-14(2)26-20)27(21)13-15-7-4-5-9-17(15)24/h4-12H,3,13H2,1-2H3,(H,25,28)
InChIKeyZXMIFPNDECNABE-UHFFFAOYSA-N
MW405.43 g/mol
LogP4.06
Rot. Bonds5

About ethyl 1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate

ethyl 1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate (PubChem CID 25225844) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is ethyl 1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate
PubChem CID25225844
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Nameethyl 1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc[nH]c2=O)c2nc(C)ccc2n1Cc1ccccc1F
InChIInChI=1S/C23H20FN3O3/c1-3-30-23(29)21-19(16-8-6-12-25-22(16)28)20-18(11-10-14(2)26-20)27(21)13-15-7-4-5-9-17(15)24/h4-12H,3,13H2,1-2H3,(H,25,28)
InChIKeyZXMIFPNDECNABE-UHFFFAOYSA-N
XLogP4.06
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate (CID 25225844) is ethyl 1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate is CCOC(=O)c1c(-c2ccc[nH]c2=O)c2nc(C)ccc2n1Cc1ccccc1F.
What is the InChIKey of ethyl 1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate?
The InChIKey is ZXMIFPNDECNABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3/c1-3-30-23(29)21-19(16-8-6-12-25-22(16)28)20-18(11-10-14(2)26-20)27(21)13-15-7-4-5-9-17(15)24/h4-12H,3,13H2,1-2H3,(H,25,28).
What are the key properties of ethyl 1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate?
ethyl 1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate has a molecular weight of 405.43 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 25225844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).