5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid

C25H21FN2O4 — CID 58900284

IUPAC5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(CC(=O)N2CC(O)C2)c2cc(F)ccc2n1Cc1cccc2ccccc12
InChIInChI=1S/C25H21FN2O4/c26-17-8-9-22-20(10-17)21(11-23(30)27-13-18(29)14-27)24(25(31)32)28(22)12-16-6-3-5-15-4-1-2-7-19(15)16/h1-10,18,29H,11-14H2,(H,31,32)
InChIKeyQEJLFVYWUNRJAO-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.43
Rot. Bonds5

About 5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid

5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid (PubChem CID 58900284) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is 5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
PubChem CID58900284
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(CC(=O)N2CC(O)C2)c2cc(F)ccc2n1Cc1cccc2ccccc12
InChIInChI=1S/C25H21FN2O4/c26-17-8-9-22-20(10-17)21(11-23(30)27-13-18(29)14-27)24(25(31)32)28(22)12-16-6-3-5-15-4-1-2-7-19(15)16/h1-10,18,29H,11-14H2,(H,31,32)
InChIKeyQEJLFVYWUNRJAO-UHFFFAOYSA-N
XLogP3.43
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.43
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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Related Compounds

5-fluoro-3-(2-morpholin-4-yl-2-oxoethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900225
3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride
CID 68579781
3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900226
3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid
CID 58900279
3-(ethylcarbamoyloxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 141176775
5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid
CID 58900233
3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900234
ethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate
CID 68578655
3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid
CID 68578070
3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 15999504
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 72890028
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 6615586

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
The IUPAC name of 5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid (CID 58900284) is 5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
The canonical SMILES for 5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid is O=C(O)c1c(CC(=O)N2CC(O)C2)c2cc(F)ccc2n1Cc1cccc2ccccc12.
What is the InChIKey of 5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
The InChIKey is QEJLFVYWUNRJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4/c26-17-8-9-22-20(10-17)21(11-23(30)27-13-18(29)14-27)24(25(31)32)28(22)12-16-6-3-5-15-4-1-2-7-19(15)16/h1-10,18,29H,11-14H2,(H,31,32).
What are the key properties of 5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid has a molecular weight of 432.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid is sourced from PubChem (CID 58900284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).