1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one

C13H16BrN3O3 — CID 112536945

IUPAC1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)N1CCc2cc(Br)cc([N+](=O)[O-])c21
InChIInChI=1S/C13H16BrN3O3/c1-15(2)5-4-12(18)16-6-3-9-7-10(14)8-11(13(9)16)17(19)20/h7-8H,3-6H2,1-2H3
InChIKeyLVOILUGWBRVKTD-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.20
Rot. Bonds4

About 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one

1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one (PubChem CID 112536945) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one.

Molecular Properties

Compound Name1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one
PubChem CID112536945
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)N1CCc2cc(Br)cc([N+](=O)[O-])c21
InChIInChI=1S/C13H16BrN3O3/c1-15(2)5-4-12(18)16-6-3-9-7-10(14)8-11(13(9)16)17(19)20/h7-8H,3-6H2,1-2H3
InChIKeyLVOILUGWBRVKTD-UHFFFAOYSA-N
XLogP2.20
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
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

1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-phenoxyethanone
CID 112537015
1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-(furan-2-yl)ethanone
CID 112536934
5-bromo-1-ethyl-7-nitro-2,3-dihydroindole
CID 10564019
(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone
CID 112536983
1-(5,7-dibromo-2,3-dihydroindol-1-yl)propan-1-one
CID 82490326
1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one
CID 122430084
5,7-dinitro-2,3-dihydroindole-1-carbonyl chloride
CID 23649532
5-bromo-1-propanoyl-N,N-dipropyl-2,3-dihydroindole-7-sulfonamide
CID 3237215
3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119911081
methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate
CID 171647830
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
1-(7-nitro-2,3-dihydroindol-1-yl)-2-phenylethanone
CID 112537046

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one?
The IUPAC name of 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one (CID 112536945) is 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one.
What is the SMILES notation for 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one?
The canonical SMILES for 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one is CN(C)CCC(=O)N1CCc2cc(Br)cc([N+](=O)[O-])c21.
What is the InChIKey of 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one?
The InChIKey is LVOILUGWBRVKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-15(2)5-4-12(18)16-6-3-9-7-10(14)8-11(13(9)16)17(19)20/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one?
1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one has a molecular weight of 342.19 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one is sourced from PubChem (CID 112536945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).