1-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propyl]indole-3-carbonitrile

C25H17F3N4O — CID 15980904

IUPAC1-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propyl]indole-3-carbonitrile
SMILESN#Cc1cn(CC(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C25H17F3N4O/c26-25(27,28)24(33,16-31-15-18(13-29)21-8-4-5-9-23(21)31)19-10-11-22-17(12-19)14-30-32(22)20-6-2-1-3-7-20/h1-12,14-15,33H,16H2
InChIKeyOFSNRBMYRFEHKU-UHFFFAOYSA-N
MW446.43 g/mol
LogP5.30
Rot. Bonds4

About 1-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propyl]indole-3-carbonitrile

1-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propyl]indole-3-carbonitrile (PubChem CID 15980904) has the molecular formula C25H17F3N4O and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propyl]indole-3-carbonitrile
PubChem CID15980904
Molecular FormulaC25H17F3N4O
Molecular Weight446.43 g/mol
Exact Mass446.14
IUPAC Name1-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propyl]indole-3-carbonitrile
SMILESN#Cc1cn(CC(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C25H17F3N4O/c26-25(27,28)24(33,16-31-15-18(13-29)21-8-4-5-9-23(21)31)19-10-11-22-17(12-19)14-30-32(22)20-6-2-1-3-7-20/h1-12,14-15,33H,16H2
InChIKeyOFSNRBMYRFEHKU-UHFFFAOYSA-N
XLogP5.30
TPSA66.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propyl]indole-3-carbonitrile?
The IUPAC name of 1-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propyl]indole-3-carbonitrile (CID 15980904) is 1-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propyl]indole-3-carbonitrile.
What is the SMILES notation for 1-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propyl]indole-3-carbonitrile?
The canonical SMILES for 1-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propyl]indole-3-carbonitrile is N#Cc1cn(CC(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)c2ccccc12.
What is the InChIKey of 1-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propyl]indole-3-carbonitrile?
The InChIKey is OFSNRBMYRFEHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O/c26-25(27,28)24(33,16-31-15-18(13-29)21-8-4-5-9-23(21)31)19-10-11-22-17(12-19)14-30-32(22)20-6-2-1-3-7-20/h1-12,14-15,33H,16H2.
What are the key properties of 1-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propyl]indole-3-carbonitrile?
1-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propyl]indole-3-carbonitrile has a molecular weight of 446.43 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propyl]indole-3-carbonitrile is sourced from PubChem (CID 15980904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).