1-(1-benzothiophen-3-yl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol

C25H23FN2OS — CID 66919349

IUPAC1-(1-benzothiophen-3-yl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol
SMILESCC1=Cc2c(cnn2-c2ccc(F)cc2)C[C@@]1(C)CC(O)c1csc2ccccc12
InChIInChI=1S/C25H23FN2OS/c1-16-11-22-17(14-27-28(22)19-9-7-18(26)8-10-19)12-25(16,2)13-23(29)21-15-30-24-6-4-3-5-20(21)24/h3-11,14-15,23,29H,12-13H2,1-2H3/t23?,25-/m0/s1
InChIKeyLRJMPUKWBUHKLG-YNMFNDETSA-N
MW418.54 g/mol
LogP6.32
Rot. Bonds4

About 1-(1-benzothiophen-3-yl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol

1-(1-benzothiophen-3-yl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol (PubChem CID 66919349) has the molecular formula C25H23FN2OS and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol
PubChem CID66919349
Molecular FormulaC25H23FN2OS
Molecular Weight418.54 g/mol
Exact Mass418.15
IUPAC Name1-(1-benzothiophen-3-yl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol
SMILESCC1=Cc2c(cnn2-c2ccc(F)cc2)C[C@@]1(C)CC(O)c1csc2ccccc12
InChIInChI=1S/C25H23FN2OS/c1-16-11-22-17(14-27-28(22)19-9-7-18(26)8-10-19)12-25(16,2)13-23(29)21-15-30-24-6-4-3-5-20(21)24/h3-11,14-15,23,29H,12-13H2,1-2H3/t23?,25-/m0/s1
InChIKeyLRJMPUKWBUHKLG-YNMFNDETSA-N
XLogP6.32
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol (CID 66919349) is 1-(1-benzothiophen-3-yl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol is CC1=Cc2c(cnn2-c2ccc(F)cc2)C[C@@]1(C)CC(O)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol?
The InChIKey is LRJMPUKWBUHKLG-YNMFNDETSA-N. The full InChI is InChI=1S/C25H23FN2OS/c1-16-11-22-17(14-27-28(22)19-9-7-18(26)8-10-19)12-25(16,2)13-23(29)21-15-30-24-6-4-3-5-20(21)24/h3-11,14-15,23,29H,12-13H2,1-2H3/t23?,25-/m0/s1.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol?
1-(1-benzothiophen-3-yl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol has a molecular weight of 418.54 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol is sourced from PubChem (CID 66919349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).