1-[(4-bromothiophen-2-yl)methyl]-5-chloro-6-fluoroindole-2,3-dione

C13H6BrClFNO2S — CID 79336223

IUPAC1-[(4-bromothiophen-2-yl)methyl]-5-chloro-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2cc(Br)cs2)c2cc(F)c(Cl)cc21
InChIInChI=1S/C13H6BrClFNO2S/c14-6-1-7(20-5-6)4-17-11-3-10(16)9(15)2-8(11)12(18)13(17)19/h1-3,5H,4H2
InChIKeyYXIFELJQVRJPJE-UHFFFAOYSA-N
MW374.62 g/mol
LogP4.03
Rot. Bonds2

About 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-6-fluoroindole-2,3-dione

1-[(4-bromothiophen-2-yl)methyl]-5-chloro-6-fluoroindole-2,3-dione (PubChem CID 79336223) has the molecular formula C13H6BrClFNO2S and a molecular weight of 374.62 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-6-fluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-5-chloro-6-fluoroindole-2,3-dione
PubChem CID79336223
Molecular FormulaC13H6BrClFNO2S
Molecular Weight374.62 g/mol
Exact Mass372.90
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-5-chloro-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2cc(Br)cs2)c2cc(F)c(Cl)cc21
InChIInChI=1S/C13H6BrClFNO2S/c14-6-1-7(20-5-6)4-17-11-3-10(16)9(15)2-8(11)12(18)13(17)19/h1-3,5H,4H2
InChIKeyYXIFELJQVRJPJE-UHFFFAOYSA-N
XLogP4.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.62
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-6-fluoroindole-2,3-dione?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-6-fluoroindole-2,3-dione (CID 79336223) is 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-6-fluoroindole-2,3-dione.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-6-fluoroindole-2,3-dione?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-6-fluoroindole-2,3-dione is O=C1C(=O)N(Cc2cc(Br)cs2)c2cc(F)c(Cl)cc21.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-6-fluoroindole-2,3-dione?
The InChIKey is YXIFELJQVRJPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClFNO2S/c14-6-1-7(20-5-6)4-17-11-3-10(16)9(15)2-8(11)12(18)13(17)19/h1-3,5H,4H2.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-6-fluoroindole-2,3-dione?
1-[(4-bromothiophen-2-yl)methyl]-5-chloro-6-fluoroindole-2,3-dione has a molecular weight of 374.62 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-6-fluoroindole-2,3-dione is sourced from PubChem (CID 79336223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).