2-[1-(4-ethoxybenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid

C21H20FNO5 — CID 18453603

IUPAC2-[1-(4-ethoxybenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)c(F)cc32)cc1
InChIInChI=1S/C21H20FNO5/c1-4-28-14-7-5-13(6-8-14)21(26)23-12(2)15(10-20(24)25)16-9-19(27-3)17(22)11-18(16)23/h5-9,11H,4,10H2,1-3H3,(H,24,25)
InChIKeyQRKINJKGPPLLES-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.81
Rot. Bonds6

About 2-[1-(4-ethoxybenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid

2-[1-(4-ethoxybenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 18453603) has the molecular formula C21H20FNO5 and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-[1-(4-ethoxybenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-ethoxybenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID18453603
Molecular FormulaC21H20FNO5
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name2-[1-(4-ethoxybenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)c(F)cc32)cc1
InChIInChI=1S/C21H20FNO5/c1-4-28-14-7-5-13(6-8-14)21(26)23-12(2)15(10-20(24)25)16-9-19(27-3)17(22)11-18(16)23/h5-9,11H,4,10H2,1-3H3,(H,24,25)
InChIKeyQRKINJKGPPLLES-UHFFFAOYSA-N
XLogP3.81
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxybenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-ethoxybenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid (CID 18453603) is 2-[1-(4-ethoxybenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-ethoxybenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-ethoxybenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid is CCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)c(F)cc32)cc1.
What is the InChIKey of 2-[1-(4-ethoxybenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is QRKINJKGPPLLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5/c1-4-28-14-7-5-13(6-8-14)21(26)23-12(2)15(10-20(24)25)16-9-19(27-3)17(22)11-18(16)23/h5-9,11H,4,10H2,1-3H3,(H,24,25).
What are the key properties of 2-[1-(4-ethoxybenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid?
2-[1-(4-ethoxybenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 385.39 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxybenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).