5-[4-[1-[5-(1-benzothiophen-2-yl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid

C30H25F3N2O3S — CID 162236602

IUPAC5-[4-[1-[5-(1-benzothiophen-2-yl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc(C(CCC(F)(F)F)n2ncc3cc(-c4cc5ccccc5s4)ccc32)cc1
InChIInChI=1S/C30H25F3N2O3S/c31-30(32,33)15-14-25(19-8-10-20(11-9-19)26(36)5-3-7-29(37)38)35-24-13-12-22(16-23(24)18-34-35)28-17-21-4-1-2-6-27(21)39-28/h1-2,4,6,8-13,16-18,25H,3,5,7,14-15H2,(H,37,38)
InChIKeyZWDIZWALBVQLDW-UHFFFAOYSA-N
MW550.60 g/mol
LogP8.29
Rot. Bonds10

About 5-[4-[1-[5-(1-benzothiophen-2-yl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid

5-[4-[1-[5-(1-benzothiophen-2-yl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid (PubChem CID 162236602) has the molecular formula C30H25F3N2O3S and a molecular weight of 550.60 g/mol. Its IUPAC name is 5-[4-[1-[5-(1-benzothiophen-2-yl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[1-[5-(1-benzothiophen-2-yl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid
PubChem CID162236602
Molecular FormulaC30H25F3N2O3S
Molecular Weight550.60 g/mol
Exact Mass550.15
IUPAC Name5-[4-[1-[5-(1-benzothiophen-2-yl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc(C(CCC(F)(F)F)n2ncc3cc(-c4cc5ccccc5s4)ccc32)cc1
InChIInChI=1S/C30H25F3N2O3S/c31-30(32,33)15-14-25(19-8-10-20(11-9-19)26(36)5-3-7-29(37)38)35-24-13-12-22(16-23(24)18-34-35)28-17-21-4-1-2-6-27(21)39-28/h1-2,4,6,8-13,16-18,25H,3,5,7,14-15H2,(H,37,38)
InChIKeyZWDIZWALBVQLDW-UHFFFAOYSA-N
XLogP8.29
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[4-[1-[5-(1-benzothiophen-2-yl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[5-(1-benzothiophen-2-yl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[1-[5-(1-benzothiophen-2-yl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid (CID 162236602) is 5-[4-[1-[5-(1-benzothiophen-2-yl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[1-[5-(1-benzothiophen-2-yl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[1-[5-(1-benzothiophen-2-yl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid is O=C(O)CCCC(=O)c1ccc(C(CCC(F)(F)F)n2ncc3cc(-c4cc5ccccc5s4)ccc32)cc1.
What is the InChIKey of 5-[4-[1-[5-(1-benzothiophen-2-yl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid?
The InChIKey is ZWDIZWALBVQLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O3S/c31-30(32,33)15-14-25(19-8-10-20(11-9-19)26(36)5-3-7-29(37)38)35-24-13-12-22(16-23(24)18-34-35)28-17-21-4-1-2-6-27(21)39-28/h1-2,4,6,8-13,16-18,25H,3,5,7,14-15H2,(H,37,38).
What are the key properties of 5-[4-[1-[5-(1-benzothiophen-2-yl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid?
5-[4-[1-[5-(1-benzothiophen-2-yl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid has a molecular weight of 550.60 g/mol, XLogP of 8.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[5-(1-benzothiophen-2-yl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 162236602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).