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

C25H25NO4S — CID 163982568

IUPACmethyl 2-[3-[2-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-sulfanylphenoxy]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Oc2ccc(S)cc2CN[C@@H]2c3ccccc3C[C@@H]2O)c1
InChIInChI=1S/C25H25NO4S/c1-29-24(28)12-16-5-4-7-19(11-16)30-23-10-9-20(31)13-18(23)15-26-25-21-8-3-2-6-17(21)14-22(25)27/h2-11,13,22,25-27,31H,12,14-15H2,1H3/t22-,25+/m0/s1
InChIKeySZRJHKGWUHRVMC-WIOPSUGQSA-N
MW435.55 g/mol
LogP4.23
Rot. Bonds7

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

methyl 2-[3-[2-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-sulfanylphenoxy]phenyl]acetate (PubChem CID 163982568) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is methyl 2-[3-[2-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-sulfanylphenoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-sulfanylphenoxy]phenyl]acetate
PubChem CID163982568
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Namemethyl 2-[3-[2-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-sulfanylphenoxy]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Oc2ccc(S)cc2CN[C@@H]2c3ccccc3C[C@@H]2O)c1
InChIInChI=1S/C25H25NO4S/c1-29-24(28)12-16-5-4-7-19(11-16)30-23-10-9-20(31)13-18(23)15-26-25-21-8-3-2-6-17(21)14-22(25)27/h2-11,13,22,25-27,31H,12,14-15H2,1H3/t22-,25+/m0/s1
InChIKeySZRJHKGWUHRVMC-WIOPSUGQSA-N
XLogP4.23
TPSA67.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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Related Compounds

ethyl 2-[3-[2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenoxy]-4-methoxyphenyl]acetate
CID 70944551
(1R,2S)-1-[(3-phenoxyphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 52806530
(1R,2S)-1-[(3-propan-2-yloxyphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 49463114
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 110894801
1-[(3-fluoro-4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 71922621
methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate
CID 135331023
(1R,2S)-1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 47814882
(1R,2S)-1-[(4-methoxy-2-propan-2-yloxyphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 111114380
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(3-methylphenyl)acetamide
CID 103816958
methyl 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate
CID 58237634
(1R,2S)-1-[(2-methoxynaphthalen-1-yl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 49463306
methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate
CID 58237565

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-sulfanylphenoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3-[2-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-sulfanylphenoxy]phenyl]acetate (CID 163982568) is methyl 2-[3-[2-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-sulfanylphenoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-sulfanylphenoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-sulfanylphenoxy]phenyl]acetate is COC(=O)Cc1cccc(Oc2ccc(S)cc2CN[C@@H]2c3ccccc3C[C@@H]2O)c1.
What is the InChIKey of methyl 2-[3-[2-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-sulfanylphenoxy]phenyl]acetate?
The InChIKey is SZRJHKGWUHRVMC-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-29-24(28)12-16-5-4-7-19(11-16)30-23-10-9-20(31)13-18(23)15-26-25-21-8-3-2-6-17(21)14-22(25)27/h2-11,13,22,25-27,31H,12,14-15H2,1H3/t22-,25+/m0/s1.
What are the key properties of methyl 2-[3-[2-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-sulfanylphenoxy]phenyl]acetate?
methyl 2-[3-[2-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-sulfanylphenoxy]phenyl]acetate has a molecular weight of 435.55 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-sulfanylphenoxy]phenyl]acetate is sourced from PubChem (CID 163982568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).