1-[(4-bromo-3-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylic acid

C16H11BrFNO3 — CID 10133343

IUPAC1-[(4-bromo-3-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(O)ccc2n1Cc1ccc(Br)c(F)c1
InChIInChI=1S/C16H11BrFNO3/c17-12-3-1-9(5-13(12)18)8-19-14-4-2-11(20)6-10(14)7-15(19)16(21)22/h1-7,20H,8H2,(H,21,22)
InChIKeyYWENOMRUEZAFGD-UHFFFAOYSA-N
MW364.17 g/mol
LogP3.99
Rot. Bonds3

About 1-[(4-bromo-3-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylic acid

1-[(4-bromo-3-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylic acid (PubChem CID 10133343) has the molecular formula C16H11BrFNO3 and a molecular weight of 364.17 g/mol. Its IUPAC name is 1-[(4-bromo-3-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-3-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylic acid
PubChem CID10133343
Molecular FormulaC16H11BrFNO3
Molecular Weight364.17 g/mol
Exact Mass362.99
IUPAC Name1-[(4-bromo-3-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(O)ccc2n1Cc1ccc(Br)c(F)c1
InChIInChI=1S/C16H11BrFNO3/c17-12-3-1-9(5-13(12)18)8-19-14-4-2-11(20)6-10(14)7-15(19)16(21)22/h1-7,20H,8H2,(H,21,22)
InChIKeyYWENOMRUEZAFGD-UHFFFAOYSA-N
XLogP3.99
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylic acid?
The IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylic acid (CID 10133343) is 1-[(4-bromo-3-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-3-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-3-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylic acid is O=C(O)c1cc2cc(O)ccc2n1Cc1ccc(Br)c(F)c1.
What is the InChIKey of 1-[(4-bromo-3-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylic acid?
The InChIKey is YWENOMRUEZAFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO3/c17-12-3-1-9(5-13(12)18)8-19-14-4-2-11(20)6-10(14)7-15(19)16(21)22/h1-7,20H,8H2,(H,21,22).
What are the key properties of 1-[(4-bromo-3-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylic acid?
1-[(4-bromo-3-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylic acid has a molecular weight of 364.17 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylic acid is sourced from PubChem (CID 10133343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).