1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol

C24H26F3NO4S — CID 57399718

About 1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol

1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol (PubChem CID 57399718) has the molecular formula C24H26F3NO4S and a molecular weight of 481.54 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol
• PubChem CID: 57399718
• Molecular Formula: C24H26F3NO4S
• Molecular Weight: 481.54 g/mol
• Exact Mass: 481.15
• IUPAC Name: 1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol
• SMILES: CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
• InChI: InChI=1S/C24H26F3NO4S/c1-22(2,19-12-18(33(3,30)31)11-16-8-9-32-21(16)19)14-23(29,24(25,26)27)13-17-10-15-6-4-5-7-20(15)28-17/h4-7,10-12,28-29H,8-9,13-14H2,1-3H3
• InChIKey: MTJXQXWQRBOMIO-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 79.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.54
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol?

The IUPAC name of 1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol (CID 57399718) is 1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol is CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2.

What is the InChIKey of 1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol?

The InChIKey is MTJXQXWQRBOMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO4S/c1-22(2,19-12-18(33(3,30)31)11-16-8-9-32-21(16)19)14-23(29,24(25,26)27)13-17-10-15-6-4-5-7-20(15)28-17/h4-7,10-12,28-29H,8-9,13-14H2,1-3H3.

What are the key properties of 1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol?

1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol has a molecular weight of 481.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol is sourced from PubChem (CID 57399718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).