1-(3-bromo-2-hydroxypropyl)-5-chloro-6-fluoroindole-2,3-dione

C11H8BrClFNO3 — CID 112560383

IUPAC1-(3-bromo-2-hydroxypropyl)-5-chloro-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(CC(O)CBr)c2cc(F)c(Cl)cc21
InChIInChI=1S/C11H8BrClFNO3/c12-3-5(16)4-15-9-2-8(14)7(13)1-6(9)10(17)11(15)18/h1-2,5,16H,3-4H2
InChIKeyFINMKQFXRYXKLQ-UHFFFAOYSA-N
MW336.54 g/mol
LogP1.76
Rot. Bonds3

About 1-(3-bromo-2-hydroxypropyl)-5-chloro-6-fluoroindole-2,3-dione

1-(3-bromo-2-hydroxypropyl)-5-chloro-6-fluoroindole-2,3-dione (PubChem CID 112560383) has the molecular formula C11H8BrClFNO3 and a molecular weight of 336.54 g/mol. Its IUPAC name is 1-(3-bromo-2-hydroxypropyl)-5-chloro-6-fluoroindole-2,3-dione.

Molecular Properties

Compound Name1-(3-bromo-2-hydroxypropyl)-5-chloro-6-fluoroindole-2,3-dione
PubChem CID112560383
Molecular FormulaC11H8BrClFNO3
Molecular Weight336.54 g/mol
Exact Mass334.94
IUPAC Name1-(3-bromo-2-hydroxypropyl)-5-chloro-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(CC(O)CBr)c2cc(F)c(Cl)cc21
InChIInChI=1S/C11H8BrClFNO3/c12-3-5(16)4-15-9-2-8(14)7(13)1-6(9)10(17)11(15)18/h1-2,5,16H,3-4H2
InChIKeyFINMKQFXRYXKLQ-UHFFFAOYSA-N
XLogP1.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.54
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid
CID 79348912
1-(3-bromo-2-hydroxypropyl)indole-2,3-dione
CID 112560119
5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione
CID 79336562
5-chloro-6-fluoro-1-[(2-fluorophenyl)methyl]indole-2,3-dione
CID 79342057
5-bromo-1-(3-bromo-2-methylpropyl)-6-fluoroindole-2,3-dione
CID 64996249
1-[(4-bromothiophen-2-yl)methyl]-5-chloro-6-fluoroindole-2,3-dione
CID 79336223
4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
CID 79336431
5-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione
CID 79336013
5-chloro-6-fluoro-1-[(1-methylpyrazol-3-yl)methyl]indole-2,3-dione
CID 82866233
5-chloro-6-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione
CID 79336284
5-chloro-6-fluoro-1-[2-(oxolan-2-yl)ethyl]indole-2,3-dione
CID 79336364
5-chloro-1-[2-hydroxy-3-(propan-2-ylamino)propyl]indole-2,3-dione
CID 43343141

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-hydroxypropyl)-5-chloro-6-fluoroindole-2,3-dione?
The IUPAC name of 1-(3-bromo-2-hydroxypropyl)-5-chloro-6-fluoroindole-2,3-dione (CID 112560383) is 1-(3-bromo-2-hydroxypropyl)-5-chloro-6-fluoroindole-2,3-dione.
What is the SMILES notation for 1-(3-bromo-2-hydroxypropyl)-5-chloro-6-fluoroindole-2,3-dione?
The canonical SMILES for 1-(3-bromo-2-hydroxypropyl)-5-chloro-6-fluoroindole-2,3-dione is O=C1C(=O)N(CC(O)CBr)c2cc(F)c(Cl)cc21.
What is the InChIKey of 1-(3-bromo-2-hydroxypropyl)-5-chloro-6-fluoroindole-2,3-dione?
The InChIKey is FINMKQFXRYXKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClFNO3/c12-3-5(16)4-15-9-2-8(14)7(13)1-6(9)10(17)11(15)18/h1-2,5,16H,3-4H2.
What are the key properties of 1-(3-bromo-2-hydroxypropyl)-5-chloro-6-fluoroindole-2,3-dione?
1-(3-bromo-2-hydroxypropyl)-5-chloro-6-fluoroindole-2,3-dione has a molecular weight of 336.54 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-hydroxypropyl)-5-chloro-6-fluoroindole-2,3-dione is sourced from PubChem (CID 112560383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).