[1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindol-4-yl] hydrogen carbonate

C20H22FNO4 — CID 129068940

IUPAC[1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindol-4-yl] hydrogen carbonate
SMILESCC(C)COc1ccc(F)cc1CN1CCc2c(OC(=O)O)cccc21
InChIInChI=1S/C20H22FNO4/c1-13(2)12-25-18-7-6-15(21)10-14(18)11-22-9-8-16-17(22)4-3-5-19(16)26-20(23)24/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,23,24)
InChIKeyBBESXPIMDXWHIY-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.48
Rot. Bonds6

About [1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindol-4-yl] hydrogen carbonate

[1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindol-4-yl] hydrogen carbonate (PubChem CID 129068940) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is [1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindol-4-yl] hydrogen carbonate
PubChem CID129068940
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name[1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindol-4-yl] hydrogen carbonate
SMILESCC(C)COc1ccc(F)cc1CN1CCc2c(OC(=O)O)cccc21
InChIInChI=1S/C20H22FNO4/c1-13(2)12-25-18-7-6-15(21)10-14(18)11-22-9-8-16-17(22)4-3-5-19(16)26-20(23)24/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,23,24)
InChIKeyBBESXPIMDXWHIY-UHFFFAOYSA-N
XLogP4.48
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

sodium 1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindole-4-carboxylate
CID 129068894
[1-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl] hydrogen carbonate
CID 129068913
2-[[1-[[3-(2,5-difluorophenyl)-1-methylpyrazol-4-yl]methyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetamide
CID 166340976
2-(4-ethoxy-2,3-dihydroindol-1-yl)acetic acid
CID 121202435
2,6-bis(2-methylpropoxy)benzoic acid
CID 15219087
2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid
CID 39103888
5-fluoro-2-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]benzoic acid
CID 103503739
1-[(5-fluoro-2-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101496
2-(2,5-difluorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 69437623
1-[2-(2-methylpropoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 54792456
3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid
CID 110160763
[4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-8-yl] hydrogen carbonate
CID 129068981

Frequently Asked Questions

What is the IUPAC name of [1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindol-4-yl] hydrogen carbonate?
The IUPAC name of [1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindol-4-yl] hydrogen carbonate (CID 129068940) is [1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindol-4-yl] hydrogen carbonate is CC(C)COc1ccc(F)cc1CN1CCc2c(OC(=O)O)cccc21.
What is the InChIKey of [1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindol-4-yl] hydrogen carbonate?
The InChIKey is BBESXPIMDXWHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-13(2)12-25-18-7-6-15(21)10-14(18)11-22-9-8-16-17(22)4-3-5-19(16)26-20(23)24/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,23,24).
What are the key properties of [1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindol-4-yl] hydrogen carbonate?
[1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindol-4-yl] hydrogen carbonate has a molecular weight of 359.40 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindol-4-yl] hydrogen carbonate is sourced from PubChem (CID 129068940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).