acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one

C21H21N5O5 — CID 173277698

IUPACacetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one
SMILESCC(=O)O.NCCCn1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)c2ccccc21
InChIInChI=1S/C19H17N5O3.C2H4O2/c20-8-3-9-23-11-14(13-4-1-2-5-17(13)23)18-19(25)22-16-10-12(24(26)27)6-7-15(16)21-18;1-2(3)4/h1-2,4-7,10-11H,3,8-9,20H2,(H,22,25);1H3,(H,3,4)
InChIKeyBSKBOIFQWFBXOA-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.89
Rot. Bonds5

About acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one

acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one (PubChem CID 173277698) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one.

Molecular Properties

Compound Nameacetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one
PubChem CID173277698
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Nameacetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one
SMILESCC(=O)O.NCCCn1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)c2ccccc21
InChIInChI=1S/C19H17N5O3.C2H4O2/c20-8-3-9-23-11-14(13-4-1-2-5-17(13)23)18-19(25)22-16-10-12(24(26)27)6-7-15(16)21-18;1-2(3)4/h1-2,4-7,10-11H,3,8-9,20H2,(H,22,25);1H3,(H,3,4)
InChIKeyBSKBOIFQWFBXOA-UHFFFAOYSA-N
XLogP2.89
TPSA157.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one?
The IUPAC name of acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one (CID 173277698) is acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one.
What is the SMILES notation for acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one?
The canonical SMILES for acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one is CC(=O)O.NCCCn1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)c2ccccc21.
What is the InChIKey of acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one?
The InChIKey is BSKBOIFQWFBXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3.C2H4O2/c20-8-3-9-23-11-14(13-4-1-2-5-17(13)23)18-19(25)22-16-10-12(24(26)27)6-7-15(16)21-18;1-2(3)4/h1-2,4-7,10-11H,3,8-9,20H2,(H,22,25);1H3,(H,3,4).
What are the key properties of acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one?
acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one has a molecular weight of 423.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one is sourced from PubChem (CID 173277698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).