ethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate

C26H23F2NO4 — CID 68578655

IUPACethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)n(Cc2cccc3ccc(F)cc23)c2ccc(F)cc12
InChIInChI=1S/C26H23F2NO4/c1-3-32-24(30)14-22-21-13-19(28)10-11-23(21)29(25(22)26(31)33-4-2)15-17-7-5-6-16-8-9-18(27)12-20(16)17/h5-13H,3-4,14-15H2,1-2H3
InChIKeyPKMRTGIJJHBDRW-UHFFFAOYSA-N
MW451.47 g/mol
LogP5.40
Rot. Bonds7

About ethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate

ethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate (PubChem CID 68578655) has the molecular formula C26H23F2NO4 and a molecular weight of 451.47 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate
PubChem CID68578655
Molecular FormulaC26H23F2NO4
Molecular Weight451.47 g/mol
Exact Mass451.16
IUPAC Nameethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)n(Cc2cccc3ccc(F)cc23)c2ccc(F)cc12
InChIInChI=1S/C26H23F2NO4/c1-3-32-24(30)14-22-21-13-19(28)10-11-23(21)29(25(22)26(31)33-4-2)15-17-7-5-6-16-8-9-18(27)12-20(16)17/h5-13H,3-4,14-15H2,1-2H3
InChIKeyPKMRTGIJJHBDRW-UHFFFAOYSA-N
XLogP5.40
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid
CID 18780521
ethyl 1-[(7-fluoronaphthalen-1-yl)methyl]-5-methylindole-2-carboxylate
CID 68580497
3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900226
3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride
CID 68579781
3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid
CID 58900279
3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid
CID 68578070
3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 141176775
ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-(methanesulfonamidomethyl)indole-2-carboxylate
CID 68577919
ethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
CID 66936503
5-fluoro-3-(2-morpholin-4-yl-2-oxoethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900225
5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900284
ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-[[methoxycarbonyl(methyl)amino]methyl]indole-2-carboxylate
CID 68580396

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate (CID 68578655) is ethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)n(Cc2cccc3ccc(F)cc23)c2ccc(F)cc12.
What is the InChIKey of ethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate?
The InChIKey is PKMRTGIJJHBDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2NO4/c1-3-32-24(30)14-22-21-13-19(28)10-11-23(21)29(25(22)26(31)33-4-2)15-17-7-5-6-16-8-9-18(27)12-20(16)17/h5-13H,3-4,14-15H2,1-2H3.
What are the key properties of ethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate?
ethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate has a molecular weight of 451.47 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate is sourced from PubChem (CID 68578655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).