methyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate

C31H30N2O4 — CID 142745383

IUPACmethyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(O[C@@H]2CCc3c(CN4Cc5ccccc5C4)cccc32)cc1)c1ccon1
InChIInChI=1S/C31H30N2O4/c1-35-31(34)17-28(29-15-16-36-32-29)21-9-11-25(12-10-21)37-30-14-13-26-24(7-4-8-27(26)30)20-33-18-22-5-2-3-6-23(22)19-33/h2-12,15-16,28,30H,13-14,17-20H2,1H3/t28-,30+/m0/s1
InChIKeyHGPLRZFUQBRUKT-MFMCTBQISA-N
MW494.59 g/mol
LogP5.95
Rot. Bonds8

About methyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate

methyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate (PubChem CID 142745383) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is methyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
PubChem CID142745383
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Namemethyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(O[C@@H]2CCc3c(CN4Cc5ccccc5C4)cccc32)cc1)c1ccon1
InChIInChI=1S/C31H30N2O4/c1-35-31(34)17-28(29-15-16-36-32-29)21-9-11-25(12-10-21)37-30-14-13-26-24(7-4-8-27(26)30)20-33-18-22-5-2-3-6-23(22)19-33/h2-12,15-16,28,30H,13-14,17-20H2,1H3/t28-,30+/m0/s1
InChIKeyHGPLRZFUQBRUKT-MFMCTBQISA-N
XLogP5.95
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate with MolForge

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Related Compounds

(3S)-3-[4-[[(1R)-4-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 142745370
methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate
CID 67058169
methyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate
CID 143426797
methyl 2-[4-[[(1R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]acetate
CID 142745324
5-bromo-1-chloro-2,3-dihydro-1H-indene;methyl 3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate;methyl 3-(4-hydroxyphenyl)-3-pyrazol-1-ylpropanoate
CID 157365276
methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate
CID 115462844
methyl 2-[6-[[(1R)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67812817
methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate
CID 70954099
methyl 2-[(3S)-6-[[(1R)-4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 90312763
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
methyl 2-[6-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67812846
methyl 2-[6-[[(1R)-4-isoquinolin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67812064

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate?
The IUPAC name of methyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate (CID 142745383) is methyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate?
The canonical SMILES for methyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate is COC(=O)C[C@@H](c1ccc(O[C@@H]2CCc3c(CN4Cc5ccccc5C4)cccc32)cc1)c1ccon1.
What is the InChIKey of methyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate?
The InChIKey is HGPLRZFUQBRUKT-MFMCTBQISA-N. The full InChI is InChI=1S/C31H30N2O4/c1-35-31(34)17-28(29-15-16-36-32-29)21-9-11-25(12-10-21)37-30-14-13-26-24(7-4-8-27(26)30)20-33-18-22-5-2-3-6-23(22)19-33/h2-12,15-16,28,30H,13-14,17-20H2,1H3/t28-,30+/m0/s1.
What are the key properties of methyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate?
methyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate has a molecular weight of 494.59 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate is sourced from PubChem (CID 142745383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).