9-amino-2-ethyl-5-(4-fluoro-3-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde

C21H20FN3O2 — CID 174613635

IUPAC9-amino-2-ethyl-5-(4-fluoro-3-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
SMILESCCN1Cc2nc3c(-c4ccc(F)c(OC)c4)cccc3c(N)c2C1C=O
InChIInChI=1S/C21H20FN3O2/c1-3-25-10-16-19(17(25)11-26)20(23)14-6-4-5-13(21(14)24-16)12-7-8-15(22)18(9-12)27-2/h4-9,11,17H,3,10H2,1-2H3,(H2,23,24)
InChIKeyROFLGSKINFEETL-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.71
Rot. Bonds4

About 9-amino-2-ethyl-5-(4-fluoro-3-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde

9-amino-2-ethyl-5-(4-fluoro-3-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde (PubChem CID 174613635) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 9-amino-2-ethyl-5-(4-fluoro-3-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde.

Molecular Properties

Compound Name9-amino-2-ethyl-5-(4-fluoro-3-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
PubChem CID174613635
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name9-amino-2-ethyl-5-(4-fluoro-3-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
SMILESCCN1Cc2nc3c(-c4ccc(F)c(OC)c4)cccc3c(N)c2C1C=O
InChIInChI=1S/C21H20FN3O2/c1-3-25-10-16-19(17(25)11-26)20(23)14-6-4-5-13(21(14)24-16)12-7-8-15(22)18(9-12)27-2/h4-9,11,17H,3,10H2,1-2H3,(H2,23,24)
InChIKeyROFLGSKINFEETL-UHFFFAOYSA-N
XLogP3.71
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-amino-2-ethyl-5-(4-fluoro-3-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?
The IUPAC name of 9-amino-2-ethyl-5-(4-fluoro-3-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde (CID 174613635) is 9-amino-2-ethyl-5-(4-fluoro-3-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde.
What is the SMILES notation for 9-amino-2-ethyl-5-(4-fluoro-3-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?
The canonical SMILES for 9-amino-2-ethyl-5-(4-fluoro-3-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde is CCN1Cc2nc3c(-c4ccc(F)c(OC)c4)cccc3c(N)c2C1C=O.
What is the InChIKey of 9-amino-2-ethyl-5-(4-fluoro-3-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?
The InChIKey is ROFLGSKINFEETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-3-25-10-16-19(17(25)11-26)20(23)14-6-4-5-13(21(14)24-16)12-7-8-15(22)18(9-12)27-2/h4-9,11,17H,3,10H2,1-2H3,(H2,23,24).
What are the key properties of 9-amino-2-ethyl-5-(4-fluoro-3-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?
9-amino-2-ethyl-5-(4-fluoro-3-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde has a molecular weight of 365.41 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-ethyl-5-(4-fluoro-3-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde is sourced from PubChem (CID 174613635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).