methyl 2-[6-[[4-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C28H27NO4 — CID 58755246

IUPACmethyl 2-[6-[[4-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(OCc3ccc(Cn4c(C)cc5ccccc54)cc3)ccc21
InChIInChI=1S/C28H27NO4/c1-19-13-22-5-3-4-6-26(22)29(19)16-20-7-9-21(10-8-20)17-32-24-11-12-25-23(14-28(30)31-2)18-33-27(25)15-24/h3-13,15,23H,14,16-18H2,1-2H3
InChIKeyXQNBTMYCKQCAHR-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.62
Rot. Bonds7

About methyl 2-[6-[[4-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[4-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 58755246) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is methyl 2-[6-[[4-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[4-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID58755246
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Namemethyl 2-[6-[[4-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(OCc3ccc(Cn4c(C)cc5ccccc54)cc3)ccc21
InChIInChI=1S/C28H27NO4/c1-19-13-22-5-3-4-6-26(22)29(19)16-20-7-9-21(10-8-20)17-32-24-11-12-25-23(14-28(30)31-2)18-33-27(25)15-24/h3-13,15,23H,14,16-18H2,1-2H3
InChIKeyXQNBTMYCKQCAHR-UHFFFAOYSA-N
XLogP5.62
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[6-[[4-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 59369201
methyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 73388924
methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 141472796
methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 169306921
methyl 2-[6-[[(1R)-5-chloro-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 121407931
benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 158789867
methyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 169306861
methyl 2-[6-[[3-[4-(cyclohexylcarbamoylamino)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 141374177
methyl 2-[(3S)-6-[[3-[4-[2-(3-chloropropylsulfonylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 141472801
methyl 3-[4-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoate
CID 23159895
methyl 2-[(3S)-6-[[3-[3-chloro-2,5,6-trimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 88581476
methyl 2-[6-(1,2,3,4-tetrahydroquinolin-8-ylmethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 59369310

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[4-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[4-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 58755246) is methyl 2-[6-[[4-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[4-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[4-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OCc3ccc(Cn4c(C)cc5ccccc54)cc3)ccc21.
What is the InChIKey of methyl 2-[6-[[4-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is XQNBTMYCKQCAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c1-19-13-22-5-3-4-6-26(22)29(19)16-20-7-9-21(10-8-20)17-32-24-11-12-25-23(14-28(30)31-2)18-33-27(25)15-24/h3-13,15,23H,14,16-18H2,1-2H3.
What are the key properties of methyl 2-[6-[[4-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[4-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 441.53 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[4-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 58755246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).