acetic acid;3-[5-amino-1-(3-aminopropyl)indol-3-yl]-6-methyl-1H-quinoxalin-2-one

C22H25N5O3 — CID 173277727

IUPACacetic acid;3-[5-amino-1-(3-aminopropyl)indol-3-yl]-6-methyl-1H-quinoxalin-2-one
SMILESCC(=O)O.Cc1ccc2[nH]c(=O)c(-c3cn(CCCN)c4ccc(N)cc34)nc2c1
InChIInChI=1S/C20H21N5O.C2H4O2/c1-12-3-5-16-17(9-12)23-19(20(26)24-16)15-11-25(8-2-7-21)18-6-4-13(22)10-14(15)18;1-2(3)4/h3-6,9-11H,2,7-8,21-22H2,1H3,(H,24,26);1H3,(H,3,4)
InChIKeyZYMAIFZSWULIHO-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.88
Rot. Bonds4

About acetic acid;3-[5-amino-1-(3-aminopropyl)indol-3-yl]-6-methyl-1H-quinoxalin-2-one

acetic acid;3-[5-amino-1-(3-aminopropyl)indol-3-yl]-6-methyl-1H-quinoxalin-2-one (PubChem CID 173277727) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is acetic acid;3-[5-amino-1-(3-aminopropyl)indol-3-yl]-6-methyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Nameacetic acid;3-[5-amino-1-(3-aminopropyl)indol-3-yl]-6-methyl-1H-quinoxalin-2-one
PubChem CID173277727
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Nameacetic acid;3-[5-amino-1-(3-aminopropyl)indol-3-yl]-6-methyl-1H-quinoxalin-2-one
SMILESCC(=O)O.Cc1ccc2[nH]c(=O)c(-c3cn(CCCN)c4ccc(N)cc34)nc2c1
InChIInChI=1S/C20H21N5O.C2H4O2/c1-12-3-5-16-17(9-12)23-19(20(26)24-16)15-11-25(8-2-7-21)18-6-4-13(22)10-14(15)18;1-2(3)4/h3-6,9-11H,2,7-8,21-22H2,1H3,(H,24,26);1H3,(H,3,4)
InChIKeyZYMAIFZSWULIHO-UHFFFAOYSA-N
XLogP2.88
TPSA140.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[5-amino-1-(3-aminopropyl)indol-3-yl]-6-methyl-1H-quinoxalin-2-one?
The IUPAC name of acetic acid;3-[5-amino-1-(3-aminopropyl)indol-3-yl]-6-methyl-1H-quinoxalin-2-one (CID 173277727) is acetic acid;3-[5-amino-1-(3-aminopropyl)indol-3-yl]-6-methyl-1H-quinoxalin-2-one.
What is the SMILES notation for acetic acid;3-[5-amino-1-(3-aminopropyl)indol-3-yl]-6-methyl-1H-quinoxalin-2-one?
The canonical SMILES for acetic acid;3-[5-amino-1-(3-aminopropyl)indol-3-yl]-6-methyl-1H-quinoxalin-2-one is CC(=O)O.Cc1ccc2[nH]c(=O)c(-c3cn(CCCN)c4ccc(N)cc34)nc2c1.
What is the InChIKey of acetic acid;3-[5-amino-1-(3-aminopropyl)indol-3-yl]-6-methyl-1H-quinoxalin-2-one?
The InChIKey is ZYMAIFZSWULIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O.C2H4O2/c1-12-3-5-16-17(9-12)23-19(20(26)24-16)15-11-25(8-2-7-21)18-6-4-13(22)10-14(15)18;1-2(3)4/h3-6,9-11H,2,7-8,21-22H2,1H3,(H,24,26);1H3,(H,3,4).
What are the key properties of acetic acid;3-[5-amino-1-(3-aminopropyl)indol-3-yl]-6-methyl-1H-quinoxalin-2-one?
acetic acid;3-[5-amino-1-(3-aminopropyl)indol-3-yl]-6-methyl-1H-quinoxalin-2-one has a molecular weight of 407.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[5-amino-1-(3-aminopropyl)indol-3-yl]-6-methyl-1H-quinoxalin-2-one is sourced from PubChem (CID 173277727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).