3-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-7-phenyl-1H-quinoxalin-2-one

C26H22N4O3 — CID 54504985

IUPAC3-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-7-phenyl-1H-quinoxalin-2-one
SMILESNCCCn1cc(-c2nc3ccc(-c4ccccc4)cc3[nH]c2=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C26H22N4O3/c27-9-4-10-30-14-19(18-12-23-24(13-22(18)30)33-15-32-23)25-26(31)29-21-11-17(7-8-20(21)28-25)16-5-2-1-3-6-16/h1-3,5-8,11-14H,4,9-10,15,27H2,(H,29,31)
InChIKeyYFAVMWMOYPJYDR-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.29
Rot. Bonds5

About 3-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-7-phenyl-1H-quinoxalin-2-one

3-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-7-phenyl-1H-quinoxalin-2-one (PubChem CID 54504985) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-7-phenyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-7-phenyl-1H-quinoxalin-2-one
PubChem CID54504985
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name3-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-7-phenyl-1H-quinoxalin-2-one
SMILESNCCCn1cc(-c2nc3ccc(-c4ccccc4)cc3[nH]c2=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C26H22N4O3/c27-9-4-10-30-14-19(18-12-23-24(13-22(18)30)33-15-32-23)25-26(31)29-21-11-17(7-8-20(21)28-25)16-5-2-1-3-6-16/h1-3,5-8,11-14H,4,9-10,15,27H2,(H,29,31)
InChIKeyYFAVMWMOYPJYDR-UHFFFAOYSA-N
XLogP4.29
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-7-phenyl-1H-quinoxalin-2-one?
The IUPAC name of 3-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-7-phenyl-1H-quinoxalin-2-one (CID 54504985) is 3-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-7-phenyl-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-7-phenyl-1H-quinoxalin-2-one?
The canonical SMILES for 3-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-7-phenyl-1H-quinoxalin-2-one is NCCCn1cc(-c2nc3ccc(-c4ccccc4)cc3[nH]c2=O)c2cc3c(cc21)OCO3.
What is the InChIKey of 3-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-7-phenyl-1H-quinoxalin-2-one?
The InChIKey is YFAVMWMOYPJYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c27-9-4-10-30-14-19(18-12-23-24(13-22(18)30)33-15-32-23)25-26(31)29-21-11-17(7-8-20(21)28-25)16-5-2-1-3-6-16/h1-3,5-8,11-14H,4,9-10,15,27H2,(H,29,31).
What are the key properties of 3-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-7-phenyl-1H-quinoxalin-2-one?
3-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-7-phenyl-1H-quinoxalin-2-one has a molecular weight of 438.49 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-7-phenyl-1H-quinoxalin-2-one is sourced from PubChem (CID 54504985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).