sodium 1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindole-4-carboxylate

C20H21FNNaO3 — CID 129068894

IUPACsodium 1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindole-4-carboxylate
SMILESCC(C)COc1ccc(F)cc1CN1CCc2c(C(=O)[O-])cccc21.[Na+]
InChIInChI=1S/C20H22FNO3.Na/c1-13(2)12-25-19-7-6-15(21)10-14(19)11-22-9-8-16-17(20(23)24)4-3-5-18(16)22;/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,23,24);/q;+1/p-1
InChIKeyRTIVFBKGINDFND-UHFFFAOYSA-M
MW365.38 g/mol
LogP-0.21
Rot. Bonds6

About sodium 1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindole-4-carboxylate

sodium 1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindole-4-carboxylate (PubChem CID 129068894) has the molecular formula C20H21FNNaO3 and a molecular weight of 365.38 g/mol. Its IUPAC name is sodium 1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindole-4-carboxylate.

Molecular Properties

Compound Namesodium 1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindole-4-carboxylate
PubChem CID129068894
Molecular FormulaC20H21FNNaO3
Molecular Weight365.38 g/mol
Exact Mass365.14
IUPAC Namesodium 1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindole-4-carboxylate
SMILESCC(C)COc1ccc(F)cc1CN1CCc2c(C(=O)[O-])cccc21.[Na+]
InChIInChI=1S/C20H22FNO3.Na/c1-13(2)12-25-19-7-6-15(21)10-14(19)11-22-9-8-16-17(20(23)24)4-3-5-18(16)22;/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,23,24);/q;+1/p-1
InChIKeyRTIVFBKGINDFND-UHFFFAOYSA-M
XLogP-0.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindole-4-carboxylate?
The IUPAC name of sodium 1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindole-4-carboxylate (CID 129068894) is sodium 1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindole-4-carboxylate.
What is the SMILES notation for sodium 1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindole-4-carboxylate?
The canonical SMILES for sodium 1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindole-4-carboxylate is CC(C)COc1ccc(F)cc1CN1CCc2c(C(=O)[O-])cccc21.[Na+].
What is the InChIKey of sodium 1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindole-4-carboxylate?
The InChIKey is RTIVFBKGINDFND-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22FNO3.Na/c1-13(2)12-25-19-7-6-15(21)10-14(19)11-22-9-8-16-17(20(23)24)4-3-5-18(16)22;/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindole-4-carboxylate?
sodium 1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindole-4-carboxylate has a molecular weight of 365.38 g/mol, XLogP of -0.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindole-4-carboxylate is sourced from PubChem (CID 129068894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).