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

C17H13BrF3N — CID 59066261

IUPAC3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole
SMILESCc1c(Br)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13BrF3N/c1-11-16(18)14-7-2-3-8-15(14)22(11)10-12-5-4-6-13(9-12)17(19,20)21/h2-9H,10H2,1H3
InChIKeyKCZDXLOXTLNLNJ-UHFFFAOYSA-N
MW368.20 g/mol
LogP5.78
Rot. Bonds2

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

3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole (PubChem CID 59066261) has the molecular formula C17H13BrF3N and a molecular weight of 368.20 g/mol. Its IUPAC name is 3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole.

Molecular Properties

Compound Name3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole
PubChem CID59066261
Molecular FormulaC17H13BrF3N
Molecular Weight368.20 g/mol
Exact Mass367.02
IUPAC Name3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole
SMILESCc1c(Br)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13BrF3N/c1-11-16(18)14-7-2-3-8-15(14)22(11)10-12-5-4-6-13(9-12)17(19,20)21/h2-9H,10H2,1H3
InChIKeyKCZDXLOXTLNLNJ-UHFFFAOYSA-N
XLogP5.78
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.20
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole
CID 162539598
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
CID 151007121
1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole
CID 162539599
2-[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide
CID 175883504
3-methoxy-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one
CID 142438224
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
9-[[3-(carbazol-9-ylmethyl)phenyl]methyl]carbazole
CID 67781407
3-bromo-2-[(3-bromo-2-methylindol-1-yl)methyl]aniline
CID 63415055
N-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 54046774

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole?
The IUPAC name of 3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole (CID 59066261) is 3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole.
What is the SMILES notation for 3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole?
The canonical SMILES for 3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole is Cc1c(Br)c2ccccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole?
The InChIKey is KCZDXLOXTLNLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3N/c1-11-16(18)14-7-2-3-8-15(14)22(11)10-12-5-4-6-13(9-12)17(19,20)21/h2-9H,10H2,1H3.
What are the key properties of 3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole?
3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole has a molecular weight of 368.20 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole is sourced from PubChem (CID 59066261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).