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

C26H25NO4 — CID 67812081

IUPACmethyl 2-[6-[[(1R)-4-(3-methyl-2-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(-c5ncccc5C)cccc43)ccc21
InChIInChI=1S/C26H25NO4/c1-16-5-4-12-27-26(16)22-7-3-6-21-20(22)10-11-23(21)31-18-8-9-19-17(13-25(28)29-2)15-30-24(19)14-18/h3-9,12,14,17,23H,10-11,13,15H2,1-2H3/t17?,23-/m1/s1
InChIKeyTTZRSZVNMJIZGX-IRCUZVAFSA-N
MW415.49 g/mol
LogP5.16
Rot. Bonds5

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

methyl 2-[6-[[(1R)-4-(3-methyl-2-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 67812081) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-4-(3-methyl-2-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(1R)-4-(3-methyl-2-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID67812081
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Namemethyl 2-[6-[[(1R)-4-(3-methyl-2-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(-c5ncccc5C)cccc43)ccc21
InChIInChI=1S/C26H25NO4/c1-16-5-4-12-27-26(16)22-7-3-6-21-20(22)10-11-23(21)31-18-8-9-19-17(13-25(28)29-2)15-30-24(19)14-18/h3-9,12,14,17,23H,10-11,13,15H2,1-2H3/t17?,23-/m1/s1
InChIKeyTTZRSZVNMJIZGX-IRCUZVAFSA-N
XLogP5.16
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-4-(3-methyl-2-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[(1R)-4-(3-methyl-2-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 67812081) is methyl 2-[6-[[(1R)-4-(3-methyl-2-pyridinyl)-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)-4-(3-methyl-2-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[(1R)-4-(3-methyl-2-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(O[C@@H]3CCc4c(-c5ncccc5C)cccc43)ccc21.
What is the InChIKey of methyl 2-[6-[[(1R)-4-(3-methyl-2-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is TTZRSZVNMJIZGX-IRCUZVAFSA-N. The full InChI is InChI=1S/C26H25NO4/c1-16-5-4-12-27-26(16)22-7-3-6-21-20(22)10-11-23(21)31-18-8-9-19-17(13-25(28)29-2)15-30-24(19)14-18/h3-9,12,14,17,23H,10-11,13,15H2,1-2H3/t17?,23-/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-4-(3-methyl-2-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[(1R)-4-(3-methyl-2-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 415.49 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(1R)-4-(3-methyl-2-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 67812081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).