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

C23H30ClNO3 — CID 170661254

IUPAC(2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]propan-1-ol
SMILESCCOc1cc(O[C@H]2CCc3c(C)cccc32)c(Cl)cc1CN(C)[C@@H](C)CO
InChIInChI=1S/C23H30ClNO3/c1-5-27-22-12-23(20(24)11-17(22)13-25(4)16(3)14-26)28-21-10-9-18-15(2)7-6-8-19(18)21/h6-8,11-12,16,21,26H,5,9-10,13-14H2,1-4H3/t16-,21-/m0/s1
InChIKeyRHAQVIYKYSWURM-KKSFZXQISA-N
MW403.95 g/mol
LogP4.93
Rot. Bonds8

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

(2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]propan-1-ol (PubChem CID 170661254) has the molecular formula C23H30ClNO3 and a molecular weight of 403.95 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]propan-1-ol
PubChem CID170661254
Molecular FormulaC23H30ClNO3
Molecular Weight403.95 g/mol
Exact Mass403.19
IUPAC Name(2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]propan-1-ol
SMILESCCOc1cc(O[C@H]2CCc3c(C)cccc32)c(Cl)cc1CN(C)[C@@H](C)CO
InChIInChI=1S/C23H30ClNO3/c1-5-27-22-12-23(20(24)11-17(22)13-25(4)16(3)14-26)28-21-10-9-18-15(2)7-6-8-19(18)21/h6-8,11-12,16,21,26H,5,9-10,13-14H2,1-4H3/t16-,21-/m0/s1
InChIKeyRHAQVIYKYSWURM-KKSFZXQISA-N
XLogP4.93
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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
(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
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
4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-ethoxybenzaldehyde
CID 134164985
(2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 137459135
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
(2R)-2-[[5-chloro-2-methoxy-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol
CID 159360187
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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]propan-1-ol?
The IUPAC name of (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) is (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]propan-1-ol.
What is the SMILES notation for (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]propan-1-ol?
The canonical SMILES for (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]propan-1-ol is CCOc1cc(O[C@H]2CCc3c(C)cccc32)c(Cl)cc1CN(C)[C@@H](C)CO.
What is the InChIKey of (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]propan-1-ol?
The InChIKey is RHAQVIYKYSWURM-KKSFZXQISA-N. The full InChI is InChI=1S/C23H30ClNO3/c1-5-27-22-12-23(20(24)11-17(22)13-25(4)16(3)14-26)28-21-10-9-18-15(2)7-6-8-19(18)21/h6-8,11-12,16,21,26H,5,9-10,13-14H2,1-4H3/t16-,21-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]propan-1-ol?
(2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]propan-1-ol has a molecular weight of 403.95 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]propan-1-ol is sourced from PubChem (CID 170661254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).