ethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate

C28H31NO5 — CID 70944551

IUPACethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(Oc2ccc(C)cc2CN[C@H]2c3ccccc3C[C@H]2O)c1
InChIInChI=1S/C28H31NO5/c1-4-33-27(31)15-19-10-12-25(32-3)26(14-19)34-24-11-9-18(2)13-21(24)17-29-28-22-8-6-5-7-20(22)16-23(28)30/h5-14,23,28-30H,4,15-17H2,1-3H3/t23-,28+/m1/s1
InChIKeyGKEZHIFGHVOVNW-LXFBAYGMSA-N
MW461.56 g/mol
LogP4.65
Rot. Bonds9

About ethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate

ethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate (PubChem CID 70944551) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate
PubChem CID70944551
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Nameethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(Oc2ccc(C)cc2CN[C@H]2c3ccccc3C[C@H]2O)c1
InChIInChI=1S/C28H31NO5/c1-4-33-27(31)15-19-10-12-25(32-3)26(14-19)34-24-11-9-18(2)13-21(24)17-29-28-22-8-6-5-7-20(22)16-23(28)30/h5-14,23,28-30H,4,15-17H2,1-3H3/t23-,28+/m1/s1
InChIKeyGKEZHIFGHVOVNW-LXFBAYGMSA-N
XLogP4.65
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[3-[2-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-sulfanylphenoxy]phenyl]acetate
CID 163982568
1-[(3-fluoro-4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 71922621
(1R,2S)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 49463094
(1R,2S)-1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 47814882
(1R,2S)-1-[(3,4-dimethylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 49463366
(1R,2S)-1-[(2-methoxynaphthalen-1-yl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 49463306
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(3-methylphenyl)acetamide
CID 103816958
[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
CID 90360455
ethyl 2-[4-methoxy-3-[4-methyl-2-(phenoxymethyl)phenyl]phenyl]acetate
CID 58460068
(1R,2R)-1-[(3-fluoro-4-methoxyphenyl)methylamino]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 166274188
ethyl 2-[3-[4-[hydroxy(phenyl)methyl]-2-(propan-2-ylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 90737104
2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148891

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate (CID 70944551) is ethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(Oc2ccc(C)cc2CN[C@H]2c3ccccc3C[C@H]2O)c1.
What is the InChIKey of ethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate?
The InChIKey is GKEZHIFGHVOVNW-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H31NO5/c1-4-33-27(31)15-19-10-12-25(32-3)26(14-19)34-24-11-9-18(2)13-21(24)17-29-28-22-8-6-5-7-20(22)16-23(28)30/h5-14,23,28-30H,4,15-17H2,1-3H3/t23-,28+/m1/s1.
What are the key properties of ethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate?
ethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate has a molecular weight of 461.56 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate is sourced from PubChem (CID 70944551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).