2-[4-(1,4-benzodioxin-3-yl)-3-(5-fluoro-1H-indol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde

C22H13FN2O4 — CID 174548938

IUPAC2-[4-(1,4-benzodioxin-3-yl)-3-(5-fluoro-1H-indol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1[nH]cc(C2=COc3ccccc3O2)c1-c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C22H13FN2O4/c23-12-5-6-16-13(7-12)14(8-24-16)21-15(9-25-22(21)17(27)10-26)20-11-28-18-3-1-2-4-19(18)29-20/h1-11,24-25H
InChIKeyOBKKSQDPGBAVGW-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.45
Rot. Bonds4

About 2-[4-(1,4-benzodioxin-3-yl)-3-(5-fluoro-1H-indol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde

2-[4-(1,4-benzodioxin-3-yl)-3-(5-fluoro-1H-indol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde (PubChem CID 174548938) has the molecular formula C22H13FN2O4 and a molecular weight of 388.35 g/mol. Its IUPAC name is 2-[4-(1,4-benzodioxin-3-yl)-3-(5-fluoro-1H-indol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[4-(1,4-benzodioxin-3-yl)-3-(5-fluoro-1H-indol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde
PubChem CID174548938
Molecular FormulaC22H13FN2O4
Molecular Weight388.35 g/mol
Exact Mass388.09
IUPAC Name2-[4-(1,4-benzodioxin-3-yl)-3-(5-fluoro-1H-indol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1[nH]cc(C2=COc3ccccc3O2)c1-c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C22H13FN2O4/c23-12-5-6-16-13(7-12)14(8-24-16)21-15(9-25-22(21)17(27)10-26)20-11-28-18-3-1-2-4-19(18)29-20/h1-11,24-25H
InChIKeyOBKKSQDPGBAVGW-UHFFFAOYSA-N
XLogP4.45
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-fluoro-1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid
CID 82385944
3-(5-fluoro-1H-indol-3-yl)benzamide
CID 141029269
3-(5-chloro-1H-indol-3-yl)-5-fluoro-1H-indole
CID 171776038
5-fluoro-1H-indol-3-ol
CID 90083452
4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid
CID 77054977
1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one
CID 53415736
5-fluoro-1H-indole-3-carbonyl iodide
CID 166942307
(5-fluoro-1H-indol-3-yl)urea
CID 167168212
2-[4-(5-fluoro-1H-indol-3-yl)furan-2-yl]-5-oxopentanoic acid
CID 175774677
3-(2-bromothiophen-3-yl)-5-fluoro-1H-indole
CID 171351147
2-(5-fluoro-1H-indol-3-yl)-N-methyl-N-phenylacetamide
CID 110700278
2-(ethylamino)-1-(5-fluoro-1H-indol-3-yl)ethanone
CID 82493978

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4-benzodioxin-3-yl)-3-(5-fluoro-1H-indol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4-(1,4-benzodioxin-3-yl)-3-(5-fluoro-1H-indol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde (CID 174548938) is 2-[4-(1,4-benzodioxin-3-yl)-3-(5-fluoro-1H-indol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4-(1,4-benzodioxin-3-yl)-3-(5-fluoro-1H-indol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4-(1,4-benzodioxin-3-yl)-3-(5-fluoro-1H-indol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde is O=CC(=O)c1[nH]cc(C2=COc3ccccc3O2)c1-c1c[nH]c2ccc(F)cc12.
What is the InChIKey of 2-[4-(1,4-benzodioxin-3-yl)-3-(5-fluoro-1H-indol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde?
The InChIKey is OBKKSQDPGBAVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN2O4/c23-12-5-6-16-13(7-12)14(8-24-16)21-15(9-25-22(21)17(27)10-26)20-11-28-18-3-1-2-4-19(18)29-20/h1-11,24-25H.
What are the key properties of 2-[4-(1,4-benzodioxin-3-yl)-3-(5-fluoro-1H-indol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde?
2-[4-(1,4-benzodioxin-3-yl)-3-(5-fluoro-1H-indol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde has a molecular weight of 388.35 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4-benzodioxin-3-yl)-3-(5-fluoro-1H-indol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174548938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).