2-[3-[(3,5-dimethoxy-4-methylphenyl)methyl]-6-fluoro-2-methyl-3H-inden-1-yl]-N-(pyridin-2-ylmethyl)acetamide

C28H29FN2O3 — CID 145107216

About 2-[3-[(3,5-dimethoxy-4-methylphenyl)methyl]-6-fluoro-2-methyl-3H-inden-1-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[3-[(3,5-dimethoxy-4-methylphenyl)methyl]-6-fluoro-2-methyl-3H-inden-1-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 145107216) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is 2-[3-[(3,5-dimethoxy-4-methylphenyl)methyl]-6-fluoro-2-methyl-3H-inden-1-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(3,5-dimethoxy-4-methylphenyl)methyl]-6-fluoro-2-methyl-3H-inden-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 145107216
• Molecular Formula: C28H29FN2O3
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.22
• IUPAC Name: 2-[3-[(3,5-dimethoxy-4-methylphenyl)methyl]-6-fluoro-2-methyl-3H-inden-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: COc1cc(CC2C(C)=C(CC(=O)NCc3ccccn3)c3cc(F)ccc32)cc(OC)c1C
• InChI: InChI=1S/C28H29FN2O3/c1-17-23(11-19-12-26(33-3)18(2)27(13-19)34-4)22-9-8-20(29)14-25(22)24(17)15-28(32)31-16-21-7-5-6-10-30-21/h5-10,12-14,23H,11,15-16H2,1-4H3,(H,31,32)
• InChIKey: XERPOJGNQXAHEQ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dimethoxy-4-methylphenyl)methyl]-6-fluoro-2-methyl-3H-inden-1-yl]-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[3-[(3,5-dimethoxy-4-methylphenyl)methyl]-6-fluoro-2-methyl-3H-inden-1-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 145107216) is 2-[3-[(3,5-dimethoxy-4-methylphenyl)methyl]-6-fluoro-2-methyl-3H-inden-1-yl]-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[3-[(3,5-dimethoxy-4-methylphenyl)methyl]-6-fluoro-2-methyl-3H-inden-1-yl]-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[3-[(3,5-dimethoxy-4-methylphenyl)methyl]-6-fluoro-2-methyl-3H-inden-1-yl]-N-(pyridin-2-ylmethyl)acetamide is COc1cc(CC2C(C)=C(CC(=O)NCc3ccccn3)c3cc(F)ccc32)cc(OC)c1C.

What is the InChIKey of 2-[3-[(3,5-dimethoxy-4-methylphenyl)methyl]-6-fluoro-2-methyl-3H-inden-1-yl]-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is XERPOJGNQXAHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-17-23(11-19-12-26(33-3)18(2)27(13-19)34-4)22-9-8-20(29)14-25(22)24(17)15-28(32)31-16-21-7-5-6-10-30-21/h5-10,12-14,23H,11,15-16H2,1-4H3,(H,31,32).

What are the key properties of 2-[3-[(3,5-dimethoxy-4-methylphenyl)methyl]-6-fluoro-2-methyl-3H-inden-1-yl]-N-(pyridin-2-ylmethyl)acetamide?

2-[3-[(3,5-dimethoxy-4-methylphenyl)methyl]-6-fluoro-2-methyl-3H-inden-1-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 460.55 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3,5-dimethoxy-4-methylphenyl)methyl]-6-fluoro-2-methyl-3H-inden-1-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 145107216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).