3-ethyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indole-1-carboxylic acid

C16H20FNO4 — CID 175235307

IUPAC3-ethyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indole-1-carboxylic acid
SMILESCCC1(C(=O)OC(C)(C)C)CN(C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C16H20FNO4/c1-5-16(13(19)22-15(2,3)4)9-18(14(20)21)12-8-10(17)6-7-11(12)16/h6-8H,5,9H2,1-4H3,(H,20,21)
InChIKeyZHPFDFHRGHORTL-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.31
Rot. Bonds2

About 3-ethyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indole-1-carboxylic acid

3-ethyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indole-1-carboxylic acid (PubChem CID 175235307) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-ethyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indole-1-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indole-1-carboxylic acid
PubChem CID175235307
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name3-ethyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indole-1-carboxylic acid
SMILESCCC1(C(=O)OC(C)(C)C)CN(C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C16H20FNO4/c1-5-16(13(19)22-15(2,3)4)9-18(14(20)21)12-8-10(17)6-7-11(12)16/h6-8H,5,9H2,1-4H3,(H,20,21)
InChIKeyZHPFDFHRGHORTL-UHFFFAOYSA-N
XLogP3.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indole-1-carboxylic acid?
The IUPAC name of 3-ethyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indole-1-carboxylic acid (CID 175235307) is 3-ethyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indole-1-carboxylic acid.
What is the SMILES notation for 3-ethyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indole-1-carboxylic acid?
The canonical SMILES for 3-ethyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indole-1-carboxylic acid is CCC1(C(=O)OC(C)(C)C)CN(C(=O)O)c2cc(F)ccc21.
What is the InChIKey of 3-ethyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indole-1-carboxylic acid?
The InChIKey is ZHPFDFHRGHORTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-5-16(13(19)22-15(2,3)4)9-18(14(20)21)12-8-10(17)6-7-11(12)16/h6-8H,5,9H2,1-4H3,(H,20,21).
What are the key properties of 3-ethyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indole-1-carboxylic acid?
3-ethyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indole-1-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indole-1-carboxylic acid is sourced from PubChem (CID 175235307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).