(3-fluorophenyl)methyl 2-[3-[3-(2,3-dioxobutyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate

C26H21FN2O4 — CID 159244057

IUPAC(3-fluorophenyl)methyl 2-[3-[3-(2,3-dioxobutyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate
SMILESCC(=O)C(=O)Cc1cccc(-c2c[nH]c3ncc(CC(=O)OCc4cccc(F)c4)cc23)c1
InChIInChI=1S/C26H21FN2O4/c1-16(30)24(31)11-17-4-2-6-20(8-17)23-14-29-26-22(23)10-19(13-28-26)12-25(32)33-15-18-5-3-7-21(27)9-18/h2-10,13-14H,11-12,15H2,1H3,(H,28,29)
InChIKeyKULLRNGLOXCRRY-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.36
Rot. Bonds8

About (3-fluorophenyl)methyl 2-[3-[3-(2,3-dioxobutyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate

(3-fluorophenyl)methyl 2-[3-[3-(2,3-dioxobutyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate (PubChem CID 159244057) has the molecular formula C26H21FN2O4 and a molecular weight of 444.46 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 2-[3-[3-(2,3-dioxobutyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 2-[3-[3-(2,3-dioxobutyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate
PubChem CID159244057
Molecular FormulaC26H21FN2O4
Molecular Weight444.46 g/mol
Exact Mass444.15
IUPAC Name(3-fluorophenyl)methyl 2-[3-[3-(2,3-dioxobutyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate
SMILESCC(=O)C(=O)Cc1cccc(-c2c[nH]c3ncc(CC(=O)OCc4cccc(F)c4)cc23)c1
InChIInChI=1S/C26H21FN2O4/c1-16(30)24(31)11-17-4-2-6-20(8-17)23-14-29-26-22(23)10-19(13-28-26)12-25(32)33-15-18-5-3-7-21(27)9-18/h2-10,13-14H,11-12,15H2,1H3,(H,28,29)
InChIKeyKULLRNGLOXCRRY-UHFFFAOYSA-N
XLogP4.36
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 2-[3-[3-(2,3-dioxobutyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate?
The IUPAC name of (3-fluorophenyl)methyl 2-[3-[3-(2,3-dioxobutyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate (CID 159244057) is (3-fluorophenyl)methyl 2-[3-[3-(2,3-dioxobutyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate.
What is the SMILES notation for (3-fluorophenyl)methyl 2-[3-[3-(2,3-dioxobutyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate?
The canonical SMILES for (3-fluorophenyl)methyl 2-[3-[3-(2,3-dioxobutyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate is CC(=O)C(=O)Cc1cccc(-c2c[nH]c3ncc(CC(=O)OCc4cccc(F)c4)cc23)c1.
What is the InChIKey of (3-fluorophenyl)methyl 2-[3-[3-(2,3-dioxobutyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate?
The InChIKey is KULLRNGLOXCRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O4/c1-16(30)24(31)11-17-4-2-6-20(8-17)23-14-29-26-22(23)10-19(13-28-26)12-25(32)33-15-18-5-3-7-21(27)9-18/h2-10,13-14H,11-12,15H2,1H3,(H,28,29).
What are the key properties of (3-fluorophenyl)methyl 2-[3-[3-(2,3-dioxobutyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate?
(3-fluorophenyl)methyl 2-[3-[3-(2,3-dioxobutyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate has a molecular weight of 444.46 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 2-[3-[3-(2,3-dioxobutyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate is sourced from PubChem (CID 159244057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).