3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one

C13H17N3O3 — CID 120500994

IUPAC3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one
SMILESCC(N)C(C)C(=O)N1CCc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-8(9(2)14)13(17)15-7-6-10-11(15)4-3-5-12(10)16(18)19/h3-5,8-9H,6-7,14H2,1-2H3
InChIKeyAIAWIXLNWYLOGQ-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.47
Rot. Bonds3

About 3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one

3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one (PubChem CID 120500994) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one.

Molecular Properties

Compound Name3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one
PubChem CID120500994
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one
SMILESCC(N)C(C)C(=O)N1CCc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-8(9(2)14)13(17)15-7-6-10-11(15)4-3-5-12(10)16(18)19/h3-5,8-9H,6-7,14H2,1-2H3
InChIKeyAIAWIXLNWYLOGQ-UHFFFAOYSA-N
XLogP1.47
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-2-amino-1-(4-nitro-2,3-dihydroindol-1-yl)propan-1-one;hydrochloride
CID 119326470
(4-nitro-2,3-dihydroindol-1-yl) butanoate
CID 174469221
1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one
CID 99820787
2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 70797782
1-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119788501
(3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone
CID 71919047
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 27206617
(2S)-2-amino-1-(4-methoxy-2,3-dihydroindol-1-yl)propan-1-one
CID 129494804
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834867
morpholin-2-yl-(4-nitro-2,3-dihydroindol-1-yl)methanone
CID 119788511
ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate
CID 11011775

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one?
The IUPAC name of 3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one (CID 120500994) is 3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one.
What is the SMILES notation for 3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one?
The canonical SMILES for 3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one is CC(N)C(C)C(=O)N1CCc2c1cccc2[N+](=O)[O-].
What is the InChIKey of 3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one?
The InChIKey is AIAWIXLNWYLOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8(9(2)14)13(17)15-7-6-10-11(15)4-3-5-12(10)16(18)19/h3-5,8-9H,6-7,14H2,1-2H3.
What are the key properties of 3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one?
3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one has a molecular weight of 263.30 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one is sourced from PubChem (CID 120500994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).