3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid

C22H16FNO4 — CID 58900279

IUPAC3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid
SMILESO=C(O)Cc1c(C(=O)O)n(Cc2cccc3ccc(F)cc23)c2ccccc12
InChIInChI=1S/C22H16FNO4/c23-15-9-8-13-4-3-5-14(17(13)10-15)12-24-19-7-2-1-6-16(19)18(11-20(25)26)21(24)22(27)28/h1-10H,11-12H2,(H,25,26)(H,27,28)
InChIKeyCURAGSODTZBWJU-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.31
Rot. Bonds5

About 3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid

3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid (PubChem CID 58900279) has the molecular formula C22H16FNO4 and a molecular weight of 377.37 g/mol. Its IUPAC name is 3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid
PubChem CID58900279
Molecular FormulaC22H16FNO4
Molecular Weight377.37 g/mol
Exact Mass377.11
IUPAC Name3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid
SMILESO=C(O)Cc1c(C(=O)O)n(Cc2cccc3ccc(F)cc23)c2ccccc12
InChIInChI=1S/C22H16FNO4/c23-15-9-8-13-4-3-5-14(17(13)10-15)12-24-19-7-2-1-6-16(19)18(11-20(25)26)21(24)22(27)28/h1-10H,11-12H2,(H,25,26)(H,27,28)
InChIKeyCURAGSODTZBWJU-UHFFFAOYSA-N
XLogP4.31
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.31
H-Bond Donors ≤ 52
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-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900234
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
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
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
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
1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208416
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53209016
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208960

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid (CID 58900279) is 3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid is O=C(O)Cc1c(C(=O)O)n(Cc2cccc3ccc(F)cc23)c2ccccc12.
What is the InChIKey of 3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid?
The InChIKey is CURAGSODTZBWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO4/c23-15-9-8-13-4-3-5-14(17(13)10-15)12-24-19-7-2-1-6-16(19)18(11-20(25)26)21(24)22(27)28/h1-10H,11-12H2,(H,25,26)(H,27,28).
What are the key properties of 3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid?
3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid has a molecular weight of 377.37 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 58900279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).