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

C24H26F3NO2 — CID 22398492

IUPAC1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol
SMILESCc1cc2c(c(C(C)(C)CC(O)(Cc3cc4ccccc4[nH]3)C(F)(F)F)c1)OCC2
InChIInChI=1S/C24H26F3NO2/c1-15-10-17-8-9-30-21(17)19(11-15)22(2,3)14-23(29,24(25,26)27)13-18-12-16-6-4-5-7-20(16)28-18/h4-7,10-12,28-29H,8-9,13-14H2,1-3H3
InChIKeyUSMFOMVHIKQVEN-UHFFFAOYSA-N
MW417.47 g/mol
LogP5.62
Rot. Bonds5

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

1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol (PubChem CID 22398492) has the molecular formula C24H26F3NO2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol
PubChem CID22398492
Molecular FormulaC24H26F3NO2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol
SMILESCc1cc2c(c(C(C)(C)CC(O)(Cc3cc4ccccc4[nH]3)C(F)(F)F)c1)OCC2
InChIInChI=1S/C24H26F3NO2/c1-15-10-17-8-9-30-21(17)19(11-15)22(2,3)14-23(29,24(25,26)27)13-18-12-16-6-4-5-7-20(16)28-18/h4-7,10-12,28-29H,8-9,13-14H2,1-3H3
InChIKeyUSMFOMVHIKQVEN-UHFFFAOYSA-N
XLogP5.62
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Euchrestine B
CID 15060943

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methyl-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-methyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol (CID 22398492) is 1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methyl-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-methyl-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-methyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol is Cc1cc2c(c(C(C)(C)CC(O)(Cc3cc4ccccc4[nH]3)C(F)(F)F)c1)OCC2.
What is the InChIKey of 1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol?
The InChIKey is USMFOMVHIKQVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO2/c1-15-10-17-8-9-30-21(17)19(11-15)22(2,3)14-23(29,24(25,26)27)13-18-12-16-6-4-5-7-20(16)28-18/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-methyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol?
1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol has a molecular weight of 417.47 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 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-methyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-ol is sourced from PubChem (CID 22398492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).