3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid

C25H23FN2O3 — CID 58900226

IUPAC3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
SMILESCCN(C)C(=O)Cc1c(C(=O)O)n(Cc2cccc3ccccc23)c2ccc(F)cc12
InChIInChI=1S/C25H23FN2O3/c1-3-27(2)23(29)14-21-20-13-18(26)11-12-22(20)28(24(21)25(30)31)15-17-9-6-8-16-7-4-5-10-19(16)17/h4-13H,3,14-15H2,1-2H3,(H,30,31)
InChIKeyFFGQQKHZNQTOBH-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.70
Rot. Bonds6

About 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid

3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid (PubChem CID 58900226) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
PubChem CID58900226
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Name3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
SMILESCCN(C)C(=O)Cc1c(C(=O)O)n(Cc2cccc3ccccc23)c2ccc(F)cc12
InChIInChI=1S/C25H23FN2O3/c1-3-27(2)23(29)14-21-20-13-18(26)11-12-22(20)28(24(21)25(30)31)15-17-9-6-8-16-7-4-5-10-19(16)17/h4-13H,3,14-15H2,1-2H3,(H,30,31)
InChIKeyFFGQQKHZNQTOBH-UHFFFAOYSA-N
XLogP4.70
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride
CID 68579781
3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 141176775
3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid
CID 58900279
5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900284
5-fluoro-3-(2-morpholin-4-yl-2-oxoethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900225
5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid
CID 58900233
ethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate
CID 68578655
3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900234
3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid
CID 68578070
3-[2-(N,3-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 22330775
2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid
CID 18780521
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53209016

Frequently Asked Questions

What is the IUPAC name of 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
The IUPAC name of 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid (CID 58900226) is 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
The canonical SMILES for 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid is CCN(C)C(=O)Cc1c(C(=O)O)n(Cc2cccc3ccccc23)c2ccc(F)cc12.
What is the InChIKey of 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
The InChIKey is FFGQQKHZNQTOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3/c1-3-27(2)23(29)14-21-20-13-18(26)11-12-22(20)28(24(21)25(30)31)15-17-9-6-8-16-7-4-5-10-19(16)17/h4-13H,3,14-15H2,1-2H3,(H,30,31).
What are the key properties of 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid has a molecular weight of 418.47 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid is sourced from PubChem (CID 58900226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).