6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid

C14H15BrFNO4 — CID 165448454

IUPAC6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1c2cc(Br)cc(F)c2CC1C(=O)O
InChIInChI=1S/C14H15BrFNO4/c1-14(2,3)21-13(20)17-10-5-7(15)4-9(16)8(10)6-11(17)12(18)19/h4-5,11H,6H2,1-3H3,(H,18,19)
InChIKeyRODLOZRDJKVIJV-UHFFFAOYSA-N
MW360.18 g/mol
LogP3.34
Rot. Bonds1

About 6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid

6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 165448454) has the molecular formula C14H15BrFNO4 and a molecular weight of 360.18 g/mol. Its IUPAC name is 6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID165448454
Molecular FormulaC14H15BrFNO4
Molecular Weight360.18 g/mol
Exact Mass359.02
IUPAC Name6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1c2cc(Br)cc(F)c2CC1C(=O)O
InChIInChI=1S/C14H15BrFNO4/c1-14(2,3)21-13(20)17-10-5-7(15)4-9(16)8(10)6-11(17)12(18)19/h4-5,11H,6H2,1-3H3,(H,18,19)
InChIKeyRODLOZRDJKVIJV-UHFFFAOYSA-N
XLogP3.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid (CID 165448454) is 6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid is CC(C)(C)OC(=O)N1c2cc(Br)cc(F)c2CC1C(=O)O.
What is the InChIKey of 6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is RODLOZRDJKVIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO4/c1-14(2,3)21-13(20)17-10-5-7(15)4-9(16)8(10)6-11(17)12(18)19/h4-5,11H,6H2,1-3H3,(H,18,19).
What are the key properties of 6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid?
6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 360.18 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 165448454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).