sodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate

C21H16FN2NaO2 — CID 24743480

IUPACsodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate
SMILESCc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)[O-].[Na+]
InChIInChI=1S/C21H17FN2O2.Na/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26;/h2-10H,11-12H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyXKRNYIKRDAGPQZ-UHFFFAOYSA-M
MW370.36 g/mol
LogP-0.02
Rot. Bonds4

About sodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate

sodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate (PubChem CID 24743480) has the molecular formula C21H16FN2NaO2 and a molecular weight of 370.36 g/mol. Its IUPAC name is sodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate.

Molecular Properties

Compound Namesodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate
PubChem CID24743480
Molecular FormulaC21H16FN2NaO2
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Namesodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate
SMILESCc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)[O-].[Na+]
InChIInChI=1S/C21H17FN2O2.Na/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26;/h2-10H,11-12H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyXKRNYIKRDAGPQZ-UHFFFAOYSA-M
XLogP-0.02
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
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 sodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate?
The IUPAC name of sodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate (CID 24743480) is sodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate.
What is the SMILES notation for sodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate?
The canonical SMILES for sodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate is Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate?
The InChIKey is XKRNYIKRDAGPQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17FN2O2.Na/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26;/h2-10H,11-12H2,1H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate?
sodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate has a molecular weight of 370.36 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate is sourced from PubChem (CID 24743480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).