methyl 2-[6-[[(1R)-7-fluoro-4-(1-methylindol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C29H26FNO5 — CID 90174779

IUPACmethyl 2-[6-[[(1R)-7-fluoro-4-(1-methylindol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(Oc5ccc6c(ccn6C)c5)ccc(F)c43)ccc21
InChIInChI=1S/C29H26FNO5/c1-31-12-11-17-13-19(4-8-24(17)31)35-25-10-7-23(30)29-22(25)6-9-26(29)36-20-3-5-21-18(14-28(32)33-2)16-34-27(21)15-20/h3-5,7-8,10-13,15,18,26H,6,9,14,16H2,1-2H3/t18?,26-/m1/s1
InChIKeyIQHPOVRDGIWPHD-WQGFSJIWSA-N
MW487.53 g/mol
LogP6.22
Rot. Bonds6

About methyl 2-[6-[[(1R)-7-fluoro-4-(1-methylindol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[(1R)-7-fluoro-4-(1-methylindol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 90174779) has the molecular formula C29H26FNO5 and a molecular weight of 487.53 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-7-fluoro-4-(1-methylindol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(1R)-7-fluoro-4-(1-methylindol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID90174779
Molecular FormulaC29H26FNO5
Molecular Weight487.53 g/mol
Exact Mass487.18
IUPAC Namemethyl 2-[6-[[(1R)-7-fluoro-4-(1-methylindol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(Oc5ccc6c(ccn6C)c5)ccc(F)c43)ccc21
InChIInChI=1S/C29H26FNO5/c1-31-12-11-17-13-19(4-8-24(17)31)35-25-10-7-23(30)29-22(25)6-9-26(29)36-20-3-5-21-18(14-28(32)33-2)16-34-27(21)15-20/h3-5,7-8,10-13,15,18,26H,6,9,14,16H2,1-2H3/t18?,26-/m1/s1
InChIKeyIQHPOVRDGIWPHD-WQGFSJIWSA-N
XLogP6.22
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-[[(1R)-7-fluoro-4-(1-methylindol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-7-fluoro-4-(1-methylindol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[(1R)-7-fluoro-4-(1-methylindol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 90174779) is methyl 2-[6-[[(1R)-7-fluoro-4-(1-methylindol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[(1R)-7-fluoro-4-(1-methylindol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[(1R)-7-fluoro-4-(1-methylindol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(O[C@@H]3CCc4c(Oc5ccc6c(ccn6C)c5)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[6-[[(1R)-7-fluoro-4-(1-methylindol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is IQHPOVRDGIWPHD-WQGFSJIWSA-N. The full InChI is InChI=1S/C29H26FNO5/c1-31-12-11-17-13-19(4-8-24(17)31)35-25-10-7-23(30)29-22(25)6-9-26(29)36-20-3-5-21-18(14-28(32)33-2)16-34-27(21)15-20/h3-5,7-8,10-13,15,18,26H,6,9,14,16H2,1-2H3/t18?,26-/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-7-fluoro-4-(1-methylindol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[(1R)-7-fluoro-4-(1-methylindol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 487.53 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(1R)-7-fluoro-4-(1-methylindol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 90174779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).