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

C22H23N5O5 — CID 173277836

IUPACacetic acid;3-[1-(3-aminopropyl)-2-methylindol-3-yl]-7-nitro-1H-quinoxalin-2-one
SMILESCC(=O)O.Cc1c(-c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)c2ccccc2n1CCCN
InChIInChI=1S/C20H19N5O3.C2H4O2/c1-12-18(14-5-2-3-6-17(14)24(12)10-4-9-21)19-20(26)23-16-11-13(25(27)28)7-8-15(16)22-19;1-2(3)4/h2-3,5-8,11H,4,9-10,21H2,1H3,(H,23,26);1H3,(H,3,4)
InChIKeyMKRIEFXMBLHSIX-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.20
Rot. Bonds5

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

acetic acid;3-[1-(3-aminopropyl)-2-methylindol-3-yl]-7-nitro-1H-quinoxalin-2-one (PubChem CID 173277836) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is acetic acid;3-[1-(3-aminopropyl)-2-methylindol-3-yl]-7-nitro-1H-quinoxalin-2-one.

Molecular Properties

Compound Nameacetic acid;3-[1-(3-aminopropyl)-2-methylindol-3-yl]-7-nitro-1H-quinoxalin-2-one
PubChem CID173277836
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Nameacetic acid;3-[1-(3-aminopropyl)-2-methylindol-3-yl]-7-nitro-1H-quinoxalin-2-one
SMILESCC(=O)O.Cc1c(-c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)c2ccccc2n1CCCN
InChIInChI=1S/C20H19N5O3.C2H4O2/c1-12-18(14-5-2-3-6-17(14)24(12)10-4-9-21)19-20(26)23-16-11-13(25(27)28)7-8-15(16)22-19;1-2(3)4/h2-3,5-8,11H,4,9-10,21H2,1H3,(H,23,26);1H3,(H,3,4)
InChIKeyMKRIEFXMBLHSIX-UHFFFAOYSA-N
XLogP3.20
TPSA157.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.20
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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Related Compounds

acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one
CID 173277698
3-[1-(3-aminopropyl)-2-methylindol-3-yl]-1H-benzo[g]quinoxalin-2-one
CID 18419292
acetic acid;3-[1-(3-aminopropyl)-2-ethylindol-3-yl]-7-phenyl-1H-quinoxalin-2-one
CID 67565739
acetic acid;3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-1H-benzo[g]quinoxalin-2-one
CID 18419082
2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole
CID 110538288
7-nitro-3-phenyl-1H-quinoxalin-2-one
CID 10754287
8-[1-(3-aminopropyl)-2-(4-chlorophenyl)indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one
CID 18419259
7-[1-(3-aminopropyl)-2-(4-chlorophenyl)indol-3-yl]-5H-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 18419202
acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid
CID 70182591
11-(3-nitrocarbazol-9-yl)undecanoic acid
CID 51056130
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;3-[1-(3-aminopropyl)-2-ethylindol-3-yl]-6,7-dichloro-1-methylquinoxalin-2-one
CID 173277882

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[1-(3-aminopropyl)-2-methylindol-3-yl]-7-nitro-1H-quinoxalin-2-one?
The IUPAC name of acetic acid;3-[1-(3-aminopropyl)-2-methylindol-3-yl]-7-nitro-1H-quinoxalin-2-one (CID 173277836) is acetic acid;3-[1-(3-aminopropyl)-2-methylindol-3-yl]-7-nitro-1H-quinoxalin-2-one.
What is the SMILES notation for acetic acid;3-[1-(3-aminopropyl)-2-methylindol-3-yl]-7-nitro-1H-quinoxalin-2-one?
The canonical SMILES for acetic acid;3-[1-(3-aminopropyl)-2-methylindol-3-yl]-7-nitro-1H-quinoxalin-2-one is CC(=O)O.Cc1c(-c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)c2ccccc2n1CCCN.
What is the InChIKey of acetic acid;3-[1-(3-aminopropyl)-2-methylindol-3-yl]-7-nitro-1H-quinoxalin-2-one?
The InChIKey is MKRIEFXMBLHSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3.C2H4O2/c1-12-18(14-5-2-3-6-17(14)24(12)10-4-9-21)19-20(26)23-16-11-13(25(27)28)7-8-15(16)22-19;1-2(3)4/h2-3,5-8,11H,4,9-10,21H2,1H3,(H,23,26);1H3,(H,3,4).
What are the key properties of acetic acid;3-[1-(3-aminopropyl)-2-methylindol-3-yl]-7-nitro-1H-quinoxalin-2-one?
acetic acid;3-[1-(3-aminopropyl)-2-methylindol-3-yl]-7-nitro-1H-quinoxalin-2-one has a molecular weight of 437.46 g/mol, XLogP of 3.20, 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)-2-methylindol-3-yl]-7-nitro-1H-quinoxalin-2-one is sourced from PubChem (CID 173277836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).