ethyl N-[(2S)-1-[(5-chloro-1H-indol-3-yl)oxy]-2-(4-fluorophenyl)propan-2-yl]-N-methylcarbamate

C21H22ClFN2O3 — CID 67664200

IUPACethyl N-[(2S)-1-[(5-chloro-1H-indol-3-yl)oxy]-2-(4-fluorophenyl)propan-2-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)[C@](C)(COc1c[nH]c2ccc(Cl)cc12)c1ccc(F)cc1
InChIInChI=1S/C21H22ClFN2O3/c1-4-27-20(26)25(3)21(2,14-5-8-16(23)9-6-14)13-28-19-12-24-18-10-7-15(22)11-17(18)19/h5-12,24H,4,13H2,1-3H3/t21-/m1/s1
InChIKeyLSFAUNRKSURWSR-OAQYLSRUSA-N
MW404.87 g/mol
LogP5.34
Rot. Bonds6

About ethyl N-[(2S)-1-[(5-chloro-1H-indol-3-yl)oxy]-2-(4-fluorophenyl)propan-2-yl]-N-methylcarbamate

ethyl N-[(2S)-1-[(5-chloro-1H-indol-3-yl)oxy]-2-(4-fluorophenyl)propan-2-yl]-N-methylcarbamate (PubChem CID 67664200) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[(5-chloro-1H-indol-3-yl)oxy]-2-(4-fluorophenyl)propan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-[(5-chloro-1H-indol-3-yl)oxy]-2-(4-fluorophenyl)propan-2-yl]-N-methylcarbamate
PubChem CID67664200
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Nameethyl N-[(2S)-1-[(5-chloro-1H-indol-3-yl)oxy]-2-(4-fluorophenyl)propan-2-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)[C@](C)(COc1c[nH]c2ccc(Cl)cc12)c1ccc(F)cc1
InChIInChI=1S/C21H22ClFN2O3/c1-4-27-20(26)25(3)21(2,14-5-8-16(23)9-6-14)13-28-19-12-24-18-10-7-15(22)11-17(18)19/h5-12,24H,4,13H2,1-3H3/t21-/m1/s1
InChIKeyLSFAUNRKSURWSR-OAQYLSRUSA-N
XLogP5.34
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.87
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-[(5-chloro-1H-indol-3-yl)oxy]-2-(4-fluorophenyl)propan-2-yl]-N-methylcarbamate?
The IUPAC name of ethyl N-[(2S)-1-[(5-chloro-1H-indol-3-yl)oxy]-2-(4-fluorophenyl)propan-2-yl]-N-methylcarbamate (CID 67664200) is ethyl N-[(2S)-1-[(5-chloro-1H-indol-3-yl)oxy]-2-(4-fluorophenyl)propan-2-yl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[(2S)-1-[(5-chloro-1H-indol-3-yl)oxy]-2-(4-fluorophenyl)propan-2-yl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[(2S)-1-[(5-chloro-1H-indol-3-yl)oxy]-2-(4-fluorophenyl)propan-2-yl]-N-methylcarbamate is CCOC(=O)N(C)[C@](C)(COc1c[nH]c2ccc(Cl)cc12)c1ccc(F)cc1.
What is the InChIKey of ethyl N-[(2S)-1-[(5-chloro-1H-indol-3-yl)oxy]-2-(4-fluorophenyl)propan-2-yl]-N-methylcarbamate?
The InChIKey is LSFAUNRKSURWSR-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c1-4-27-20(26)25(3)21(2,14-5-8-16(23)9-6-14)13-28-19-12-24-18-10-7-15(22)11-17(18)19/h5-12,24H,4,13H2,1-3H3/t21-/m1/s1.
What are the key properties of ethyl N-[(2S)-1-[(5-chloro-1H-indol-3-yl)oxy]-2-(4-fluorophenyl)propan-2-yl]-N-methylcarbamate?
ethyl N-[(2S)-1-[(5-chloro-1H-indol-3-yl)oxy]-2-(4-fluorophenyl)propan-2-yl]-N-methylcarbamate has a molecular weight of 404.87 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-[(5-chloro-1H-indol-3-yl)oxy]-2-(4-fluorophenyl)propan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 67664200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).