ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylate

C23H18ClFN2O3 — CID 10365061

IUPACethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(ccc(=O)n2-c2ccccc2)n1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H18ClFN2O3/c1-2-30-23(29)21-13-20-19(26(21)14-15-8-9-18(25)17(24)12-15)10-11-22(28)27(20)16-6-4-3-5-7-16/h3-13H,2,14H2,1H3
InChIKeyLBNCGMCPRYHGGK-UHFFFAOYSA-N
MW424.86 g/mol
LogP4.81
Rot. Bonds5

About ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylate

ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylate (PubChem CID 10365061) has the molecular formula C23H18ClFN2O3 and a molecular weight of 424.86 g/mol. Its IUPAC name is ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylate
PubChem CID10365061
Molecular FormulaC23H18ClFN2O3
Molecular Weight424.86 g/mol
Exact Mass424.10
IUPAC Nameethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(ccc(=O)n2-c2ccccc2)n1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H18ClFN2O3/c1-2-30-23(29)21-13-20-19(26(21)14-15-8-9-18(25)17(24)12-15)10-11-22(28)27(20)16-6-4-3-5-7-16/h3-13H,2,14H2,1H3
InChIKeyLBNCGMCPRYHGGK-UHFFFAOYSA-N
XLogP4.81
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylate (CID 10365061) is ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylate is CCOC(=O)c1cc2c(ccc(=O)n2-c2ccccc2)n1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylate?
The InChIKey is LBNCGMCPRYHGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O3/c1-2-30-23(29)21-13-20-19(26(21)14-15-8-9-18(25)17(24)12-15)10-11-22(28)27(20)16-6-4-3-5-7-16/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylate?
ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylate has a molecular weight of 424.86 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 10365061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).