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

C31H31F4N5O — CID 24962381

IUPAC2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]ethanol
SMILESCN1CCN(CCCn2cc(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c3ccccc32)CC1
InChIInChI=1S/C31H31F4N5O/c1-37-15-17-38(18-16-37)13-4-14-39-21-27(26-5-2-3-6-29(26)39)30(41,31(33,34)35)23-7-12-28-22(19-23)20-36-40(28)25-10-8-24(32)9-11-25/h2-3,5-12,19-21,41H,4,13-18H2,1H3
InChIKeyYWNSZXOTVXBZEG-UHFFFAOYSA-N
MW565.62 g/mol
LogP5.55
Rot. Bonds7

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

2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]ethanol (PubChem CID 24962381) has the molecular formula C31H31F4N5O and a molecular weight of 565.62 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]ethanol
PubChem CID24962381
Molecular FormulaC31H31F4N5O
Molecular Weight565.62 g/mol
Exact Mass565.25
IUPAC Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]ethanol
SMILESCN1CCN(CCCn2cc(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c3ccccc32)CC1
InChIInChI=1S/C31H31F4N5O/c1-37-15-17-38(18-16-37)13-4-14-39-21-27(26-5-2-3-6-29(26)39)30(41,31(33,34)35)23-7-12-28-22(19-23)20-36-40(28)25-10-8-24(32)9-11-25/h2-3,5-12,19-21,41H,4,13-18H2,1H3
InChIKeyYWNSZXOTVXBZEG-UHFFFAOYSA-N
XLogP5.55
TPSA49.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(4-methylpiperazin-1-yl)propyl]indol-3-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]ethanol (CID 24962381) is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)propyl]indol-3-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]ethanol is CN1CCN(CCCn2cc(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c3ccccc32)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]ethanol?
The InChIKey is YWNSZXOTVXBZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N5O/c1-37-15-17-38(18-16-37)13-4-14-39-21-27(26-5-2-3-6-29(26)39)30(41,31(33,34)35)23-7-12-28-22(19-23)20-36-40(28)25-10-8-24(32)9-11-25/h2-3,5-12,19-21,41H,4,13-18H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]ethanol?
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]ethanol has a molecular weight of 565.62 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-methylpiperazin-1-yl)propyl]indol-3-yl]ethanol is sourced from PubChem (CID 24962381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).