1-(4-fluorophenyl)-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1H-indole;1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-indol-1-ylpropan-2-ol

C48H34F8N6O2 — CID 160707602

IUPAC1-(4-fluorophenyl)-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1H-indole;1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-indol-1-ylpropan-2-ol
SMILESFc1ccc(-n2ncc3cc(C4(C(F)(F)F)CO4)ccc32)cc1.OC(Cn1ccc2ccccc21)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.c1ccc2[nH]ccc2c1
InChIInChI=1S/C24H17F4N3O.C16H10F4N2O.C8H7N/c25-19-6-8-20(9-7-19)31-22-10-5-18(13-17(22)14-29-31)23(32,24(26,27)28)15-30-12-11-16-3-1-2-4-21(16)30;17-12-2-4-13(5-3-12)22-14-6-1-11(7-10(14)8-21-22)15(9-23-15)16(18,19)20;1-2-4-8-7(3-1)5-6-9-8/h1-14,32H,15H2;1-8H,9H2;1-6,9H
InChIKeyRRKUJTWYNUDFAY-UHFFFAOYSA-N
MW878.82 g/mol
LogP11.69
Rot. Bonds6

About 1-(4-fluorophenyl)-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1H-indole;1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-indol-1-ylpropan-2-ol

1-(4-fluorophenyl)-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1H-indole;1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-indol-1-ylpropan-2-ol (PubChem CID 160707602) has the molecular formula C48H34F8N6O2 and a molecular weight of 878.82 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1H-indole;1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-indol-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1H-indole;1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-indol-1-ylpropan-2-ol
PubChem CID160707602
Molecular FormulaC48H34F8N6O2
Molecular Weight878.82 g/mol
Exact Mass878.26
IUPAC Name1-(4-fluorophenyl)-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1H-indole;1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-indol-1-ylpropan-2-ol
SMILESFc1ccc(-n2ncc3cc(C4(C(F)(F)F)CO4)ccc32)cc1.OC(Cn1ccc2ccccc21)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.c1ccc2[nH]ccc2c1
InChIInChI=1S/C24H17F4N3O.C16H10F4N2O.C8H7N/c25-19-6-8-20(9-7-19)31-22-10-5-18(13-17(22)14-29-31)23(32,24(26,27)28)15-30-12-11-16-3-1-2-4-21(16)30;17-12-2-4-13(5-3-12)22-14-6-1-11(7-10(14)8-21-22)15(9-23-15)16(18,19)20;1-2-4-8-7(3-1)5-6-9-8/h1-14,32H,15H2;1-8H,9H2;1-6,9H
InChIKeyRRKUJTWYNUDFAY-UHFFFAOYSA-N
XLogP11.69
TPSA89.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.82
LogP ≤ 511.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-(4-fluorophenyl)-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1H-indole;1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-indol-1-ylpropan-2-ol with MolForge

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Related Compounds

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CID 24962016
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CID 24962382

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1H-indole;1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-indol-1-ylpropan-2-ol?
The IUPAC name of 1-(4-fluorophenyl)-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1H-indole;1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-indol-1-ylpropan-2-ol (CID 160707602) is 1-(4-fluorophenyl)-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1H-indole;1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-indol-1-ylpropan-2-ol.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1H-indole;1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-indol-1-ylpropan-2-ol?
The canonical SMILES for 1-(4-fluorophenyl)-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1H-indole;1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-indol-1-ylpropan-2-ol is Fc1ccc(-n2ncc3cc(C4(C(F)(F)F)CO4)ccc32)cc1.OC(Cn1ccc2ccccc21)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.c1ccc2[nH]ccc2c1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1H-indole;1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-indol-1-ylpropan-2-ol?
The InChIKey is RRKUJTWYNUDFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O.C16H10F4N2O.C8H7N/c25-19-6-8-20(9-7-19)31-22-10-5-18(13-17(22)14-29-31)23(32,24(26,27)28)15-30-12-11-16-3-1-2-4-21(16)30;17-12-2-4-13(5-3-12)22-14-6-1-11(7-10(14)8-21-22)15(9-23-15)16(18,19)20;1-2-4-8-7(3-1)5-6-9-8/h1-14,32H,15H2;1-8H,9H2;1-6,9H.
What are the key properties of 1-(4-fluorophenyl)-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1H-indole;1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-indol-1-ylpropan-2-ol?
1-(4-fluorophenyl)-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1H-indole;1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-indol-1-ylpropan-2-ol has a molecular weight of 878.82 g/mol, XLogP of 11.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;1H-indole;1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-indol-1-ylpropan-2-ol is sourced from PubChem (CID 160707602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).