2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(methylamino)propyl]indol-3-yl]ethanol

C27H24F4N4O — CID 24962382

IUPAC2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(methylamino)propyl]indol-3-yl]ethanol
SMILESCNCCCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccccc21
InChIInChI=1S/C27H24F4N4O/c1-32-13-4-14-34-17-23(22-5-2-3-6-25(22)34)26(36,27(29,30)31)19-7-12-24-18(15-19)16-33-35(24)21-10-8-20(28)9-11-21/h2-3,5-12,15-17,32,36H,4,13-14H2,1H3
InChIKeyHEPJUKPUFGZDPT-UHFFFAOYSA-N
MW496.51 g/mol
LogP5.53
Rot. Bonds7

About 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(methylamino)propyl]indol-3-yl]ethanol

2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(methylamino)propyl]indol-3-yl]ethanol (PubChem CID 24962382) has the molecular formula C27H24F4N4O and a molecular weight of 496.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(methylamino)propyl]indol-3-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(methylamino)propyl]indol-3-yl]ethanol
PubChem CID24962382
Molecular FormulaC27H24F4N4O
Molecular Weight496.51 g/mol
Exact Mass496.19
IUPAC Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(methylamino)propyl]indol-3-yl]ethanol
SMILESCNCCCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccccc21
InChIInChI=1S/C27H24F4N4O/c1-32-13-4-14-34-17-23(22-5-2-3-6-25(22)34)26(36,27(29,30)31)19-7-12-24-18(15-19)16-33-35(24)21-10-8-20(28)9-11-21/h2-3,5-12,15-17,32,36H,4,13-14H2,1H3
InChIKeyHEPJUKPUFGZDPT-UHFFFAOYSA-N
XLogP5.53
TPSA55.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(methylamino)propyl]indol-3-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(methylamino)propyl]indol-3-yl]ethanol (CID 24962382) is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(methylamino)propyl]indol-3-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(methylamino)propyl]indol-3-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(methylamino)propyl]indol-3-yl]ethanol is CNCCCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccccc21.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(methylamino)propyl]indol-3-yl]ethanol?
The InChIKey is HEPJUKPUFGZDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O/c1-32-13-4-14-34-17-23(22-5-2-3-6-25(22)34)26(36,27(29,30)31)19-7-12-24-18(15-19)16-33-35(24)21-10-8-20(28)9-11-21/h2-3,5-12,15-17,32,36H,4,13-14H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(methylamino)propyl]indol-3-yl]ethanol?
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(methylamino)propyl]indol-3-yl]ethanol has a molecular weight of 496.51 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(methylamino)propyl]indol-3-yl]ethanol is sourced from PubChem (CID 24962382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).