3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid

C24H21FN2O4 — CID 141176775

IUPAC3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
SMILESCCNC(=O)OCc1c(C(=O)O)n(Cc2cccc3ccccc23)c2ccc(F)cc12
InChIInChI=1S/C24H21FN2O4/c1-2-26-24(30)31-14-20-19-12-17(25)10-11-21(19)27(22(20)23(28)29)13-16-8-5-7-15-6-3-4-9-18(15)16/h3-12H,2,13-14H2,1H3,(H,26,30)(H,28,29)
InChIKeyPXMDFPYBBSESCC-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.93
Rot. Bonds6

About 3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid

3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid (PubChem CID 141176775) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is 3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
PubChem CID141176775
Molecular FormulaC24H21FN2O4
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC Name3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
SMILESCCNC(=O)OCc1c(C(=O)O)n(Cc2cccc3ccccc23)c2ccc(F)cc12
InChIInChI=1S/C24H21FN2O4/c1-2-26-24(30)31-14-20-19-12-17(25)10-11-21(19)27(22(20)23(28)29)13-16-8-5-7-15-6-3-4-9-18(15)16/h3-12H,2,13-14H2,1H3,(H,26,30)(H,28,29)
InChIKeyPXMDFPYBBSESCC-UHFFFAOYSA-N
XLogP4.93
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
The IUPAC name of 3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid (CID 141176775) is 3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
The canonical SMILES for 3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid is CCNC(=O)OCc1c(C(=O)O)n(Cc2cccc3ccccc23)c2ccc(F)cc12.
What is the InChIKey of 3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
The InChIKey is PXMDFPYBBSESCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4/c1-2-26-24(30)31-14-20-19-12-17(25)10-11-21(19)27(22(20)23(28)29)13-16-8-5-7-15-6-3-4-9-18(15)16/h3-12H,2,13-14H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid has a molecular weight of 420.44 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid is sourced from PubChem (CID 141176775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).