2-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

C28H35FN4O3 — CID 110082161

IUPAC2-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CC2(COc3ccc(F)cc3)CN(Cc3cn(C)c4ccccc34)CCO2)CC1
InChIInChI=1S/C28H35FN4O3/c1-30-11-13-33(14-12-30)27(34)17-28(21-35-24-9-7-23(29)8-10-24)20-32(15-16-36-28)19-22-18-31(2)26-6-4-3-5-25(22)26/h3-10,18H,11-17,19-21H2,1-2H3
InChIKeyBFJGHDBTGLPGCO-UHFFFAOYSA-N
MW494.61 g/mol
LogP3.13
Rot. Bonds7

About 2-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110082161) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110082161
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name2-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CC2(COc3ccc(F)cc3)CN(Cc3cn(C)c4ccccc34)CCO2)CC1
InChIInChI=1S/C28H35FN4O3/c1-30-11-13-33(14-12-30)27(34)17-28(21-35-24-9-7-23(29)8-10-24)20-32(15-16-36-28)19-22-18-31(2)26-6-4-3-5-25(22)26/h3-10,18H,11-17,19-21H2,1-2H3
InChIKeyBFJGHDBTGLPGCO-UHFFFAOYSA-N
XLogP3.13
TPSA50.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(4-fluorophenoxy)methyl]-4-(pyridin-3-ylmethyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082173
2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125004027
2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124953234
2-[(2R)-2-[(4-fluorophenoxy)methyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124949184
2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082188
2-[(2R)-2-[(4-fluorophenoxy)methyl]-4-[(2-methyl-1,3-oxazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125012113
2-[4-[(1-ethylimidazol-2-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082166
2-[(2S)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124975176
2-[2-[(4-chlorophenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081817
2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081849
2-[2-[(4-fluorophenoxy)methyl]-4-[(3-hydroxyphenyl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132772645
2-[2-[(4-chlorophenoxy)methyl]-4-[(2,5-difluorophenyl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132773624

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110082161) is 2-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CN(Cc3cn(C)c4ccccc34)CCO2)CC1.
What is the InChIKey of 2-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is BFJGHDBTGLPGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-30-11-13-33(14-12-30)27(34)17-28(21-35-24-9-7-23(29)8-10-24)20-32(15-16-36-28)19-22-18-31(2)26-6-4-3-5-25(22)26/h3-10,18H,11-17,19-21H2,1-2H3.
What are the key properties of 2-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 494.61 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110082161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).