1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole

C22H15BrF3N — CID 162539598

IUPAC1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole
SMILESFC(F)(F)c1cccc(-c2c(Br)c3ccccc3n2Cc2ccccc2)c1
InChIInChI=1S/C22H15BrF3N/c23-20-18-11-4-5-12-19(18)27(14-15-7-2-1-3-8-15)21(20)16-9-6-10-17(13-16)22(24,25)26/h1-13H,14H2
InChIKeySUGIKNDAUVBXCG-UHFFFAOYSA-N
MW430.27 g/mol
LogP7.14
Rot. Bonds3

About 1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole

1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole (PubChem CID 162539598) has the molecular formula C22H15BrF3N and a molecular weight of 430.27 g/mol. Its IUPAC name is 1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole.

Molecular Properties

Compound Name1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole
PubChem CID162539598
Molecular FormulaC22H15BrF3N
Molecular Weight430.27 g/mol
Exact Mass429.03
IUPAC Name1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole
SMILESFC(F)(F)c1cccc(-c2c(Br)c3ccccc3n2Cc2ccccc2)c1
InChIInChI=1S/C22H15BrF3N/c23-20-18-11-4-5-12-19(18)27(14-15-7-2-1-3-8-15)21(20)16-9-6-10-17(13-16)22(24,25)26/h1-13H,14H2
InChIKeySUGIKNDAUVBXCG-UHFFFAOYSA-N
XLogP7.14
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.27
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole
CID 162539599
3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole
CID 59066261
3-methoxy-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one
CID 142438224
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
1-benzyl-3-[4-(1-benzyl-2-phenylindol-3-yl)phenyl]-2-phenylindole
CID 86235085
N-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 54046774
3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 167092328
3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 59066240
2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide;ethane
CID 144948514
3,5-bis(3-bromophenyl)-4-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 19587018
3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303888
9-benzyl-2-bromocarbazole
CID 123133636

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole?
The IUPAC name of 1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole (CID 162539598) is 1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole.
What is the SMILES notation for 1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole?
The canonical SMILES for 1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole is FC(F)(F)c1cccc(-c2c(Br)c3ccccc3n2Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole?
The InChIKey is SUGIKNDAUVBXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF3N/c23-20-18-11-4-5-12-19(18)27(14-15-7-2-1-3-8-15)21(20)16-9-6-10-17(13-16)22(24,25)26/h1-13H,14H2.
What are the key properties of 1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole?
1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole has a molecular weight of 430.27 g/mol, XLogP of 7.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole is sourced from PubChem (CID 162539598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).