2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethane-1,1-diol

C11H11BrFNO2 — CID 143113789

IUPAC2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethane-1,1-diol
SMILESCc1[nH]c2c(F)cc(Br)cc2c1CC(O)O
InChIInChI=1S/C11H11BrFNO2/c1-5-7(4-10(15)16)8-2-6(12)3-9(13)11(8)14-5/h2-3,10,14-16H,4H2,1H3
InChIKeyGJFOTQFQIMVQLQ-UHFFFAOYSA-N
MW288.12 g/mol
LogP2.23
Rot. Bonds2

About 2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethane-1,1-diol

2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethane-1,1-diol (PubChem CID 143113789) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is 2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethane-1,1-diol.

Molecular Properties

Compound Name2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethane-1,1-diol
PubChem CID143113789
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Name2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethane-1,1-diol
SMILESCc1[nH]c2c(F)cc(Br)cc2c1CC(O)O
InChIInChI=1S/C11H11BrFNO2/c1-5-7(4-10(15)16)8-2-6(12)3-9(13)11(8)14-5/h2-3,10,14-16H,4H2,1H3
InChIKeyGJFOTQFQIMVQLQ-UHFFFAOYSA-N
XLogP2.23
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethane-1,1-diol?
The IUPAC name of 2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethane-1,1-diol (CID 143113789) is 2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethane-1,1-diol.
What is the SMILES notation for 2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethane-1,1-diol?
The canonical SMILES for 2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethane-1,1-diol is Cc1[nH]c2c(F)cc(Br)cc2c1CC(O)O.
What is the InChIKey of 2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethane-1,1-diol?
The InChIKey is GJFOTQFQIMVQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c1-5-7(4-10(15)16)8-2-6(12)3-9(13)11(8)14-5/h2-3,10,14-16H,4H2,1H3.
What are the key properties of 2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethane-1,1-diol?
2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethane-1,1-diol has a molecular weight of 288.12 g/mol, XLogP of 2.23, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethane-1,1-diol is sourced from PubChem (CID 143113789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).