1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-phenoxyethanone

C16H13BrN2O4 — CID 112537015

IUPAC1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCc2cc(Br)cc([N+](=O)[O-])c21
InChIInChI=1S/C16H13BrN2O4/c17-12-8-11-6-7-18(16(11)14(9-12)19(21)22)15(20)10-23-13-4-2-1-3-5-13/h1-5,8-9H,6-7,10H2
InChIKeyBRHQJLMOGRZOCA-UHFFFAOYSA-N
MW377.19 g/mol
LogP3.33
Rot. Bonds4

About 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-phenoxyethanone

1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-phenoxyethanone (PubChem CID 112537015) has the molecular formula C16H13BrN2O4 and a molecular weight of 377.19 g/mol. Its IUPAC name is 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-phenoxyethanone.

Molecular Properties

Compound Name1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-phenoxyethanone
PubChem CID112537015
Molecular FormulaC16H13BrN2O4
Molecular Weight377.19 g/mol
Exact Mass376.01
IUPAC Name1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCc2cc(Br)cc([N+](=O)[O-])c21
InChIInChI=1S/C16H13BrN2O4/c17-12-8-11-6-7-18(16(11)14(9-12)19(21)22)15(20)10-23-13-4-2-1-3-5-13/h1-5,8-9H,6-7,10H2
InChIKeyBRHQJLMOGRZOCA-UHFFFAOYSA-N
XLogP3.33
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 53.33
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-(furan-2-yl)ethanone
CID 112536934
1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-3-(dimethylamino)propan-1-one
CID 112536945
(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone
CID 112536983
5-bromo-1-ethyl-7-nitro-2,3-dihydroindole
CID 10564019
1-(7-nitro-2,3-dihydroindol-1-yl)-2-phenylethanone
CID 112537046
1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one
CID 37163328
2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27190512
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
CID 26023012
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile
CID 37323066
1-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-phenoxyethanone
CID 110749866
2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
CID 102739663

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-phenoxyethanone?
The IUPAC name of 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-phenoxyethanone (CID 112537015) is 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-phenoxyethanone.
What is the SMILES notation for 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-phenoxyethanone?
The canonical SMILES for 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-phenoxyethanone is O=C(COc1ccccc1)N1CCc2cc(Br)cc([N+](=O)[O-])c21.
What is the InChIKey of 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-phenoxyethanone?
The InChIKey is BRHQJLMOGRZOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4/c17-12-8-11-6-7-18(16(11)14(9-12)19(21)22)15(20)10-23-13-4-2-1-3-5-13/h1-5,8-9H,6-7,10H2.
What are the key properties of 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-phenoxyethanone?
1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-phenoxyethanone has a molecular weight of 377.19 g/mol, XLogP of 3.33, 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)-2-phenoxyethanone is sourced from PubChem (CID 112537015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).