9-[1-(4-aminobutyl)indol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one

C22H22N4O3 — CID 18419223

IUPAC9-[1-(4-aminobutyl)indol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
SMILESNCCCCn1cc(-c2nc3c4c(ccc3[nH]c2=O)OCCO4)c2ccccc21
InChIInChI=1S/C22H22N4O3/c23-9-3-4-10-26-13-15(14-5-1-2-6-17(14)26)19-22(27)24-16-7-8-18-21(20(16)25-19)29-12-11-28-18/h1-2,5-8,13H,3-4,9-12,23H2,(H,24,27)
InChIKeySXHGKXPCXIKZKG-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.05
Rot. Bonds5

About 9-[1-(4-aminobutyl)indol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one

9-[1-(4-aminobutyl)indol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one (PubChem CID 18419223) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 9-[1-(4-aminobutyl)indol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one.

Molecular Properties

Compound Name9-[1-(4-aminobutyl)indol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
PubChem CID18419223
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name9-[1-(4-aminobutyl)indol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
SMILESNCCCCn1cc(-c2nc3c4c(ccc3[nH]c2=O)OCCO4)c2ccccc21
InChIInChI=1S/C22H22N4O3/c23-9-3-4-10-26-13-15(14-5-1-2-6-17(14)26)19-22(27)24-16-7-8-18-21(20(16)25-19)29-12-11-28-18/h1-2,5-8,13H,3-4,9-12,23H2,(H,24,27)
InChIKeySXHGKXPCXIKZKG-UHFFFAOYSA-N
XLogP3.05
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[1-(4-aminobutyl)indol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one with MolForge

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Related Compounds

acetic acid;9-[1-(3-aminopropyl)-5-bromoindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
CID 18419269
9-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
CID 18419068
acetic acid;9-[1-(3-aminopropyl)-5-methoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
CID 18419128
acetic acid;9-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
CID 18419321
acetic acid;9-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
CID 18419095
acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4H-benzo[f]quinoxalin-3-one
CID 18419297
7-[1-(3-aminopropyl)indol-3-yl]-1,5-dihydroimidazo[4,5-g]quinoxalin-6-one
CID 18419255
acetic acid;6-acetyl-2-[1-(4-aminobutyl)indol-3-yl]-7,8-dihydro-4H-pyrrolo[3,2-g]quinoxalin-3-one
CID 18419279
acetic acid;8-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one
CID 18419346
3-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-7-phenyl-1H-quinoxalin-2-one
CID 54504985
acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one
CID 173277698
acetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one
CID 67565180

Frequently Asked Questions

What is the IUPAC name of 9-[1-(4-aminobutyl)indol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
The IUPAC name of 9-[1-(4-aminobutyl)indol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one (CID 18419223) is 9-[1-(4-aminobutyl)indol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one.
What is the SMILES notation for 9-[1-(4-aminobutyl)indol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
The canonical SMILES for 9-[1-(4-aminobutyl)indol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one is NCCCCn1cc(-c2nc3c4c(ccc3[nH]c2=O)OCCO4)c2ccccc21.
What is the InChIKey of 9-[1-(4-aminobutyl)indol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
The InChIKey is SXHGKXPCXIKZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c23-9-3-4-10-26-13-15(14-5-1-2-6-17(14)26)19-22(27)24-16-7-8-18-21(20(16)25-19)29-12-11-28-18/h1-2,5-8,13H,3-4,9-12,23H2,(H,24,27).
What are the key properties of 9-[1-(4-aminobutyl)indol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
9-[1-(4-aminobutyl)indol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one has a molecular weight of 390.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(4-aminobutyl)indol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one is sourced from PubChem (CID 18419223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).