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

C24H32ClNO3 — CID 174163781

IUPAC2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]-2-methylpropan-1-ol
SMILESCCOc1cc(O[C@H]2CCc3c(C)cccc32)c(Cl)cc1CN(C)C(C)(C)CO
InChIInChI=1S/C24H32ClNO3/c1-6-28-22-13-23(20(25)12-17(22)14-26(5)24(3,4)15-27)29-21-11-10-18-16(2)8-7-9-19(18)21/h7-9,12-13,21,27H,6,10-11,14-15H2,1-5H3/t21-/m0/s1
InChIKeySIQLLOVPRLFOCJ-NRFANRHFSA-N
MW417.98 g/mol
LogP5.32
Rot. Bonds8

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

2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]-2-methylpropan-1-ol (PubChem CID 174163781) has the molecular formula C24H32ClNO3 and a molecular weight of 417.98 g/mol. Its IUPAC name is 2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]-2-methylpropan-1-ol
PubChem CID174163781
Molecular FormulaC24H32ClNO3
Molecular Weight417.98 g/mol
Exact Mass417.21
IUPAC Name2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]-2-methylpropan-1-ol
SMILESCCOc1cc(O[C@H]2CCc3c(C)cccc32)c(Cl)cc1CN(C)C(C)(C)CO
InChIInChI=1S/C24H32ClNO3/c1-6-28-22-13-23(20(25)12-17(22)14-26(5)24(3,4)15-27)29-21-11-10-18-16(2)8-7-9-19(18)21/h7-9,12-13,21,27H,6,10-11,14-15H2,1-5H3/t21-/m0/s1
InChIKeySIQLLOVPRLFOCJ-NRFANRHFSA-N
XLogP5.32
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.98
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]-2-methylpropan-1-ol with MolForge

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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
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
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
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
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
4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde
CID 134164985
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
propan-2-yl (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoate
CID 174164077
(2S)-2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(3-fluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166686192
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]-2-methylpropan-1-ol?
The IUPAC name of 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) is 2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]-2-methylpropan-1-ol is CCOc1cc(O[C@H]2CCc3c(C)cccc32)c(Cl)cc1CN(C)C(C)(C)CO.
What is the InChIKey of 2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]-2-methylpropan-1-ol?
The InChIKey is SIQLLOVPRLFOCJ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32ClNO3/c1-6-28-22-13-23(20(25)12-17(22)14-26(5)24(3,4)15-27)29-21-11-10-18-16(2)8-7-9-19(18)21/h7-9,12-13,21,27H,6,10-11,14-15H2,1-5H3/t21-/m0/s1.
What are the key properties of 2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]-2-methylpropan-1-ol?
2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]-2-methylpropan-1-ol has a molecular weight of 417.98 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]-2-methylpropan-1-ol is sourced from PubChem (CID 174163781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).