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

C26H24N4O5 — CID 18419297

IUPACacetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4H-benzo[f]quinoxalin-3-one
SMILESCC(=O)O.NCCCn1cc(-c2nc3c(ccc4ccccc43)[nH]c2=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C24H20N4O3.C2H4O2/c25-8-3-9-28-12-17(16-10-20-21(11-19(16)28)31-13-30-20)23-24(29)26-18-7-6-14-4-1-2-5-15(14)22(18)27-23;1-2(3)4/h1-2,4-7,10-12H,3,8-9,13,25H2,(H,26,29);1H3,(H,3,4)
InChIKeyHKCGXXMNXRCVGS-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.87
Rot. Bonds4

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

acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4H-benzo[f]quinoxalin-3-one (PubChem CID 18419297) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4H-benzo[f]quinoxalin-3-one.

Molecular Properties

Compound Nameacetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4H-benzo[f]quinoxalin-3-one
PubChem CID18419297
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Nameacetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4H-benzo[f]quinoxalin-3-one
SMILESCC(=O)O.NCCCn1cc(-c2nc3c(ccc4ccccc43)[nH]c2=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C24H20N4O3.C2H4O2/c25-8-3-9-28-12-17(16-10-20-21(11-19(16)28)31-13-30-20)23-24(29)26-18-7-6-14-4-1-2-5-15(14)22(18)27-23;1-2(3)4/h1-2,4-7,10-12H,3,8-9,13,25H2,(H,26,29);1H3,(H,3,4)
InChIKeyHKCGXXMNXRCVGS-UHFFFAOYSA-N
XLogP3.87
TPSA132.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4H-benzo[f]quinoxalin-3-one?
The IUPAC name of acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4H-benzo[f]quinoxalin-3-one (CID 18419297) is acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4H-benzo[f]quinoxalin-3-one.
What is the SMILES notation for acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4H-benzo[f]quinoxalin-3-one?
The canonical SMILES for acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4H-benzo[f]quinoxalin-3-one is CC(=O)O.NCCCn1cc(-c2nc3c(ccc4ccccc43)[nH]c2=O)c2cc3c(cc21)OCO3.
What is the InChIKey of acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4H-benzo[f]quinoxalin-3-one?
The InChIKey is HKCGXXMNXRCVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3.C2H4O2/c25-8-3-9-28-12-17(16-10-20-21(11-19(16)28)31-13-30-20)23-24(29)26-18-7-6-14-4-1-2-5-15(14)22(18)27-23;1-2(3)4/h1-2,4-7,10-12H,3,8-9,13,25H2,(H,26,29);1H3,(H,3,4).
What are the key properties of acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4H-benzo[f]quinoxalin-3-one?
acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4H-benzo[f]quinoxalin-3-one has a molecular weight of 472.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4H-benzo[f]quinoxalin-3-one is sourced from PubChem (CID 18419297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).