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

C27H27NO4 — CID 67814005

IUPACmethyl 2-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)ccnc5C)cccc43)ccc21
InChIInChI=1S/C27H27NO4/c1-16-11-12-28-17(2)27(16)23-6-4-5-22-21(23)9-10-24(22)32-19-7-8-20-18(13-26(29)30-3)15-31-25(20)14-19/h4-8,11-12,14,18,24H,9-10,13,15H2,1-3H3/t18-,24-/m1/s1
InChIKeyXYZKSBQONUKUEJ-HOYKHHGWSA-N
MW429.52 g/mol
LogP5.47
Rot. Bonds5

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

methyl 2-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 67814005) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID67814005
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)ccnc5C)cccc43)ccc21
InChIInChI=1S/C27H27NO4/c1-16-11-12-28-17(2)27(16)23-6-4-5-22-21(23)9-10-24(22)32-19-7-8-20-18(13-26(29)30-3)15-31-25(20)14-19/h4-8,11-12,14,18,24H,9-10,13,15H2,1-3H3/t18-,24-/m1/s1
InChIKeyXYZKSBQONUKUEJ-HOYKHHGWSA-N
XLogP5.47
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-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-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 67814005) is methyl 2-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-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-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)ccnc5C)cccc43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is XYZKSBQONUKUEJ-HOYKHHGWSA-N. The full InChI is InChI=1S/C27H27NO4/c1-16-11-12-28-17(2)27(16)23-6-4-5-22-21(23)9-10-24(22)32-19-7-8-20-18(13-26(29)30-3)15-31-25(20)14-19/h4-8,11-12,14,18,24H,9-10,13,15H2,1-3H3/t18-,24-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 429.52 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 67814005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).