2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole

C29H23F3N2O — CID 151243420

IUPAC2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole
SMILESCOc1cccc(Cc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)c1
InChIInChI=1S/C29H23F3N2O/c1-35-24-10-5-9-22(18-24)17-20-13-15-23(16-14-20)28-25-11-6-12-26(29(30,31)32)27(25)33-34(28)19-21-7-3-2-4-8-21/h2-16,18H,17,19H2,1H3
InChIKeyNQUGWNLWXHHILT-UHFFFAOYSA-N
MW472.51 g/mol
LogP7.37
Rot. Bonds6

About 2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole

2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole (PubChem CID 151243420) has the molecular formula C29H23F3N2O and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole
PubChem CID151243420
Molecular FormulaC29H23F3N2O
Molecular Weight472.51 g/mol
Exact Mass472.18
IUPAC Name2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole
SMILESCOc1cccc(Cc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)c1
InChIInChI=1S/C29H23F3N2O/c1-35-24-10-5-9-22(18-24)17-20-13-15-23(16-14-20)28-25-11-6-12-26(29(30,31)32)27(25)33-34(28)19-21-7-3-2-4-8-21/h2-16,18H,17,19H2,1H3
InChIKeyNQUGWNLWXHHILT-UHFFFAOYSA-N
XLogP7.37
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole?
The IUPAC name of 2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole (CID 151243420) is 2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole is COc1cccc(Cc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)c1.
What is the InChIKey of 2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole?
The InChIKey is NQUGWNLWXHHILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2O/c1-35-24-10-5-9-22(18-24)17-20-13-15-23(16-14-20)28-25-11-6-12-26(29(30,31)32)27(25)33-34(28)19-21-7-3-2-4-8-21/h2-16,18H,17,19H2,1H3.
What are the key properties of 2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole?
2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole has a molecular weight of 472.51 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole is sourced from PubChem (CID 151243420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).