2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]acetic acid

C25H17F4N3O3 — CID 24961652

IUPAC2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccccc21
InChIInChI=1S/C25H17F4N3O3/c26-17-6-8-18(9-7-17)32-21-10-5-16(11-15(21)12-30-32)24(35,25(27,28)29)20-13-31(14-23(33)34)22-4-2-1-3-19(20)22/h1-13,35H,14H2,(H,33,34)
InChIKeySAHCVUDQYFJQSQ-UHFFFAOYSA-N
MW483.42 g/mol
LogP5.00
Rot. Bonds5

About 2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]acetic acid

2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]acetic acid (PubChem CID 24961652) has the molecular formula C25H17F4N3O3 and a molecular weight of 483.42 g/mol. Its IUPAC name is 2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]acetic acid
PubChem CID24961652
Molecular FormulaC25H17F4N3O3
Molecular Weight483.42 g/mol
Exact Mass483.12
IUPAC Name2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccccc21
InChIInChI=1S/C25H17F4N3O3/c26-17-6-8-18(9-7-17)32-21-10-5-16(11-15(21)12-30-32)24(35,25(27,28)29)20-13-31(14-23(33)34)22-4-2-1-3-19(20)22/h1-13,35H,14H2,(H,33,34)
InChIKeySAHCVUDQYFJQSQ-UHFFFAOYSA-N
XLogP5.00
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]acetic acid (CID 24961652) is 2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]acetic acid is O=C(O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccccc21.
What is the InChIKey of 2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]acetic acid?
The InChIKey is SAHCVUDQYFJQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N3O3/c26-17-6-8-18(9-7-17)32-21-10-5-16(11-15(21)12-30-32)24(35,25(27,28)29)20-13-31(14-23(33)34)22-4-2-1-3-19(20)22/h1-13,35H,14H2,(H,33,34).
What are the key properties of 2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]acetic acid?
2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]acetic acid has a molecular weight of 483.42 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]acetic acid is sourced from PubChem (CID 24961652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).