5-fluoro-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylic acid

C14H14FNO4 — CID 123778988

IUPAC5-fluoro-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylic acid
SMILESCOC(=O)C(C)(C)c1cn(C(=O)O)c2ccc(F)cc12
InChIInChI=1S/C14H14FNO4/c1-14(2,12(17)20-3)10-7-16(13(18)19)11-5-4-8(15)6-9(10)11/h4-7H,1-3H3,(H,18,19)
InChIKeySEXKSPGWDRHZOC-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.76
Rot. Bonds2

About 5-fluoro-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylic acid

5-fluoro-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylic acid (PubChem CID 123778988) has the molecular formula C14H14FNO4 and a molecular weight of 279.27 g/mol. Its IUPAC name is 5-fluoro-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylic acid
PubChem CID123778988
Molecular FormulaC14H14FNO4
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Name5-fluoro-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylic acid
SMILESCOC(=O)C(C)(C)c1cn(C(=O)O)c2ccc(F)cc12
InChIInChI=1S/C14H14FNO4/c1-14(2,12(17)20-3)10-7-16(13(18)19)11-5-4-8(15)6-9(10)11/h4-7H,1-3H3,(H,18,19)
InChIKeySEXKSPGWDRHZOC-UHFFFAOYSA-N
XLogP2.76
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylic acid?
The IUPAC name of 5-fluoro-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylic acid (CID 123778988) is 5-fluoro-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylic acid.
What is the SMILES notation for 5-fluoro-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylic acid?
The canonical SMILES for 5-fluoro-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylic acid is COC(=O)C(C)(C)c1cn(C(=O)O)c2ccc(F)cc12.
What is the InChIKey of 5-fluoro-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylic acid?
The InChIKey is SEXKSPGWDRHZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO4/c1-14(2,12(17)20-3)10-7-16(13(18)19)11-5-4-8(15)6-9(10)11/h4-7H,1-3H3,(H,18,19).
What are the key properties of 5-fluoro-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylic acid?
5-fluoro-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylic acid has a molecular weight of 279.27 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylic acid is sourced from PubChem (CID 123778988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).