4-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]butan-2-one

C24H30ClNO3 — CID 174163807

IUPAC4-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]butan-2-one
SMILESCCOc1cc(O[C@H]2CCc3c(C)cccc32)c(Cl)cc1CN(C)CCC(C)=O
InChIInChI=1S/C24H30ClNO3/c1-5-28-23-14-24(21(25)13-18(23)15-26(4)12-11-17(3)27)29-22-10-9-19-16(2)7-6-8-20(19)22/h6-8,13-14,22H,5,9-12,15H2,1-4H3/t22-/m0/s1
InChIKeyWBCSMZDGXJFIGJ-QFIPXVFZSA-N
MW415.96 g/mol
LogP5.52
Rot. Bonds9

About 4-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]butan-2-one

4-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]butan-2-one (PubChem CID 174163807) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is 4-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]butan-2-one.

Molecular Properties

Compound Name4-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]butan-2-one
PubChem CID174163807
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Name4-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]butan-2-one
SMILESCCOc1cc(O[C@H]2CCc3c(C)cccc32)c(Cl)cc1CN(C)CCC(C)=O
InChIInChI=1S/C24H30ClNO3/c1-5-28-23-14-24(21(25)13-18(23)15-26(4)12-11-17(3)27)29-22-10-9-19-16(2)7-6-8-20(19)22/h6-8,13-14,22H,5,9-12,15H2,1-4H3/t22-/m0/s1
InChIKeyWBCSMZDGXJFIGJ-QFIPXVFZSA-N
XLogP5.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.96
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]propan-1-ol
CID 170661254
2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]-2-methylpropan-1-ol
CID 174163781
3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]propanoic acid
CID 138616980
2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid
CID 155483780
(2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 159059285
4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde
CID 134164985
3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-propan-2-ylamino]propanoic acid
CID 138617008
methyl 1-[[5-chloro-4-[[(1S)-4-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]piperidine-4-carboxylate
CID 138616771
methyl (2S)-2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-(4-hydroxy-3,3-dimethylbutyl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoate
CID 159027874
2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl]-2-azaspiro[3.3]heptan-6-ol
CID 155483840
1-[[5-chloro-2-ethoxy-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]piperidin-4-ol
CID 134165000
4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one
CID 115235800

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]butan-2-one?
The IUPAC name of 4-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]butan-2-one (CID 174163807) is 4-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]butan-2-one.
What is the SMILES notation for 4-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]butan-2-one?
The canonical SMILES for 4-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]butan-2-one is CCOc1cc(O[C@H]2CCc3c(C)cccc32)c(Cl)cc1CN(C)CCC(C)=O.
What is the InChIKey of 4-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]butan-2-one?
The InChIKey is WBCSMZDGXJFIGJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30ClNO3/c1-5-28-23-14-24(21(25)13-18(23)15-26(4)12-11-17(3)27)29-22-10-9-19-16(2)7-6-8-20(19)22/h6-8,13-14,22H,5,9-12,15H2,1-4H3/t22-/m0/s1.
What are the key properties of 4-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]butan-2-one?
4-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]butan-2-one has a molecular weight of 415.96 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]butan-2-one is sourced from PubChem (CID 174163807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).