2-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-1H-indole-5-carboximidamide

C22H16F3N3O — CID 127044844

IUPAC2-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-1H-indole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2[nH]c(-c3cc(-c4ccc(C(F)(F)F)cc4)ccc3O)cc2c1
InChIInChI=1S/C22H16F3N3O/c23-22(24,25)16-5-1-12(2-6-16)13-4-8-20(29)17(10-13)19-11-15-9-14(21(26)27)3-7-18(15)28-19/h1-11,28-29H,(H3,26,27)
InChIKeyAFMFUQPJPRIOFS-UHFFFAOYSA-N
MW395.38 g/mol
LogP5.51
Rot. Bonds3

About 2-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-1H-indole-5-carboximidamide

2-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-1H-indole-5-carboximidamide (PubChem CID 127044844) has the molecular formula C22H16F3N3O and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-1H-indole-5-carboximidamide.

Molecular Properties

Compound Name2-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-1H-indole-5-carboximidamide
PubChem CID127044844
Molecular FormulaC22H16F3N3O
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name2-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-1H-indole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2[nH]c(-c3cc(-c4ccc(C(F)(F)F)cc4)ccc3O)cc2c1
InChIInChI=1S/C22H16F3N3O/c23-22(24,25)16-5-1-12(2-6-16)13-4-8-20(29)17(10-13)19-11-15-9-14(21(26)27)3-7-18(15)28-19/h1-11,28-29H,(H3,26,27)
InChIKeyAFMFUQPJPRIOFS-UHFFFAOYSA-N
XLogP5.51
TPSA85.89 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-1H-indole-5-carboximidamide?
The IUPAC name of 2-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-1H-indole-5-carboximidamide (CID 127044844) is 2-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-1H-indole-5-carboximidamide.
What is the SMILES notation for 2-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-1H-indole-5-carboximidamide?
The canonical SMILES for 2-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-1H-indole-5-carboximidamide is [H]/N=C(\N)c1ccc2[nH]c(-c3cc(-c4ccc(C(F)(F)F)cc4)ccc3O)cc2c1.
What is the InChIKey of 2-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-1H-indole-5-carboximidamide?
The InChIKey is AFMFUQPJPRIOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O/c23-22(24,25)16-5-1-12(2-6-16)13-4-8-20(29)17(10-13)19-11-15-9-14(21(26)27)3-7-18(15)28-19/h1-11,28-29H,(H3,26,27).
What are the key properties of 2-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-1H-indole-5-carboximidamide?
2-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-1H-indole-5-carboximidamide has a molecular weight of 395.38 g/mol, XLogP of 5.51, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-1H-indole-5-carboximidamide is sourced from PubChem (CID 127044844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).