4-ethoxy-1-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]butane-1,3-dione

C25H23FN2O4 — CID 66998060

IUPAC4-ethoxy-1-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]butane-1,3-dione
SMILESCCOCC(=O)CC(=O)c1ccc2c(c1)c1cc(-c3ccc(F)cc3)c(=O)n(C)c1n2C
InChIInChI=1S/C25H23FN2O4/c1-4-32-14-18(29)12-23(30)16-7-10-22-20(11-16)21-13-19(15-5-8-17(26)9-6-15)25(31)28(3)24(21)27(22)2/h5-11,13H,4,12,14H2,1-3H3
InChIKeyHRFXMUCOKZBMPH-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.01
Rot. Bonds7

About 4-ethoxy-1-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]butane-1,3-dione

4-ethoxy-1-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]butane-1,3-dione (PubChem CID 66998060) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is 4-ethoxy-1-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]butane-1,3-dione.

Molecular Properties

Compound Name4-ethoxy-1-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]butane-1,3-dione
PubChem CID66998060
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Name4-ethoxy-1-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]butane-1,3-dione
SMILESCCOCC(=O)CC(=O)c1ccc2c(c1)c1cc(-c3ccc(F)cc3)c(=O)n(C)c1n2C
InChIInChI=1S/C25H23FN2O4/c1-4-32-14-18(29)12-23(30)16-7-10-22-20(11-16)21-13-19(15-5-8-17(26)9-6-15)25(31)28(3)24(21)27(22)2/h5-11,13H,4,12,14H2,1-3H3
InChIKeyHRFXMUCOKZBMPH-UHFFFAOYSA-N
XLogP4.01
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]butane-1,3-dione?
The IUPAC name of 4-ethoxy-1-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]butane-1,3-dione (CID 66998060) is 4-ethoxy-1-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]butane-1,3-dione.
What is the SMILES notation for 4-ethoxy-1-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]butane-1,3-dione?
The canonical SMILES for 4-ethoxy-1-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]butane-1,3-dione is CCOCC(=O)CC(=O)c1ccc2c(c1)c1cc(-c3ccc(F)cc3)c(=O)n(C)c1n2C.
What is the InChIKey of 4-ethoxy-1-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]butane-1,3-dione?
The InChIKey is HRFXMUCOKZBMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4/c1-4-32-14-18(29)12-23(30)16-7-10-22-20(11-16)21-13-19(15-5-8-17(26)9-6-15)25(31)28(3)24(21)27(22)2/h5-11,13H,4,12,14H2,1-3H3.
What are the key properties of 4-ethoxy-1-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]butane-1,3-dione?
4-ethoxy-1-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]butane-1,3-dione has a molecular weight of 434.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]butane-1,3-dione is sourced from PubChem (CID 66998060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).