2-benzyl-3-[3-(2-pyrrol-1-ylphenoxy)phenyl]-7-(trifluoromethyl)indazole

C31H22F3N3O — CID 67021367

IUPAC2-benzyl-3-[3-(2-pyrrol-1-ylphenoxy)phenyl]-7-(trifluoromethyl)indazole
SMILESFC(F)(F)c1cccc2c(-c3cccc(Oc4ccccc4-n4cccc4)c3)n(Cc3ccccc3)nc12
InChIInChI=1S/C31H22F3N3O/c32-31(33,34)26-15-9-14-25-29(26)35-37(21-22-10-2-1-3-11-22)30(25)23-12-8-13-24(20-23)38-28-17-5-4-16-27(28)36-18-6-7-19-36/h1-20H,21H2
InChIKeyXGCULICNVJIHEN-UHFFFAOYSA-N
MW509.53 g/mol
LogP8.35
Rot. Bonds6

About 2-benzyl-3-[3-(2-pyrrol-1-ylphenoxy)phenyl]-7-(trifluoromethyl)indazole

2-benzyl-3-[3-(2-pyrrol-1-ylphenoxy)phenyl]-7-(trifluoromethyl)indazole (PubChem CID 67021367) has the molecular formula C31H22F3N3O and a molecular weight of 509.53 g/mol. Its IUPAC name is 2-benzyl-3-[3-(2-pyrrol-1-ylphenoxy)phenyl]-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-benzyl-3-[3-(2-pyrrol-1-ylphenoxy)phenyl]-7-(trifluoromethyl)indazole
PubChem CID67021367
Molecular FormulaC31H22F3N3O
Molecular Weight509.53 g/mol
Exact Mass509.17
IUPAC Name2-benzyl-3-[3-(2-pyrrol-1-ylphenoxy)phenyl]-7-(trifluoromethyl)indazole
SMILESFC(F)(F)c1cccc2c(-c3cccc(Oc4ccccc4-n4cccc4)c3)n(Cc3ccccc3)nc12
InChIInChI=1S/C31H22F3N3O/c32-31(33,34)26-15-9-14-25-29(26)35-37(21-22-10-2-1-3-11-22)30(25)23-12-8-13-24(20-23)38-28-17-5-4-16-27(28)36-18-6-7-19-36/h1-20H,21H2
InChIKeyXGCULICNVJIHEN-UHFFFAOYSA-N
XLogP8.35
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[3-(2-pyrrol-1-ylphenoxy)phenyl]-7-(trifluoromethyl)indazole?
The IUPAC name of 2-benzyl-3-[3-(2-pyrrol-1-ylphenoxy)phenyl]-7-(trifluoromethyl)indazole (CID 67021367) is 2-benzyl-3-[3-(2-pyrrol-1-ylphenoxy)phenyl]-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-benzyl-3-[3-(2-pyrrol-1-ylphenoxy)phenyl]-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-benzyl-3-[3-(2-pyrrol-1-ylphenoxy)phenyl]-7-(trifluoromethyl)indazole is FC(F)(F)c1cccc2c(-c3cccc(Oc4ccccc4-n4cccc4)c3)n(Cc3ccccc3)nc12.
What is the InChIKey of 2-benzyl-3-[3-(2-pyrrol-1-ylphenoxy)phenyl]-7-(trifluoromethyl)indazole?
The InChIKey is XGCULICNVJIHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N3O/c32-31(33,34)26-15-9-14-25-29(26)35-37(21-22-10-2-1-3-11-22)30(25)23-12-8-13-24(20-23)38-28-17-5-4-16-27(28)36-18-6-7-19-36/h1-20H,21H2.
What are the key properties of 2-benzyl-3-[3-(2-pyrrol-1-ylphenoxy)phenyl]-7-(trifluoromethyl)indazole?
2-benzyl-3-[3-(2-pyrrol-1-ylphenoxy)phenyl]-7-(trifluoromethyl)indazole has a molecular weight of 509.53 g/mol, XLogP of 8.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[3-(2-pyrrol-1-ylphenoxy)phenyl]-7-(trifluoromethyl)indazole is sourced from PubChem (CID 67021367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).