1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-(6-methylindol-1-yl)propan-2-ol

C26H20F4N2O — CID 71213194

IUPAC1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-(6-methylindol-1-yl)propan-2-ol
SMILESCc1ccc2ccn(CC(O)(c3ccc4c(c3)C=NC4c3ccc(F)cc3)C(F)(F)F)c2c1
InChIInChI=1S/C26H20F4N2O/c1-16-2-3-17-10-11-32(23(17)12-16)15-25(33,26(28,29)30)20-6-9-22-19(13-20)14-31-24(22)18-4-7-21(27)8-5-18/h2-14,24,33H,15H2,1H3
InChIKeyLQCIMBVNOFNZGC-UHFFFAOYSA-N
MW452.45 g/mol
LogP6.06
Rot. Bonds4

About 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-(6-methylindol-1-yl)propan-2-ol

1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-(6-methylindol-1-yl)propan-2-ol (PubChem CID 71213194) has the molecular formula C26H20F4N2O and a molecular weight of 452.45 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-(6-methylindol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-(6-methylindol-1-yl)propan-2-ol
PubChem CID71213194
Molecular FormulaC26H20F4N2O
Molecular Weight452.45 g/mol
Exact Mass452.15
IUPAC Name1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-(6-methylindol-1-yl)propan-2-ol
SMILESCc1ccc2ccn(CC(O)(c3ccc4c(c3)C=NC4c3ccc(F)cc3)C(F)(F)F)c2c1
InChIInChI=1S/C26H20F4N2O/c1-16-2-3-17-10-11-32(23(17)12-16)15-25(33,26(28,29)30)20-6-9-22-19(13-20)14-31-24(22)18-4-7-21(27)8-5-18/h2-14,24,33H,15H2,1H3
InChIKeyLQCIMBVNOFNZGC-UHFFFAOYSA-N
XLogP6.06
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-(6-methylindol-1-yl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-(6-methylindol-1-yl)propan-2-ol (CID 71213194) is 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-(6-methylindol-1-yl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-(6-methylindol-1-yl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-(6-methylindol-1-yl)propan-2-ol is Cc1ccc2ccn(CC(O)(c3ccc4c(c3)C=NC4c3ccc(F)cc3)C(F)(F)F)c2c1.
What is the InChIKey of 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-(6-methylindol-1-yl)propan-2-ol?
The InChIKey is LQCIMBVNOFNZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2O/c1-16-2-3-17-10-11-32(23(17)12-16)15-25(33,26(28,29)30)20-6-9-22-19(13-20)14-31-24(22)18-4-7-21(27)8-5-18/h2-14,24,33H,15H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-(6-methylindol-1-yl)propan-2-ol?
1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-(6-methylindol-1-yl)propan-2-ol has a molecular weight of 452.45 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-(6-methylindol-1-yl)propan-2-ol is sourced from PubChem (CID 71213194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).