3-[[7-bromo-5-(trifluoromethoxy)indol-1-yl]methyl]-2-fluorobenzoic acid

C17H10BrF4NO3 — CID 171842386

IUPAC3-[[7-bromo-5-(trifluoromethoxy)indol-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3cc(OC(F)(F)F)cc(Br)c32)c1F
InChIInChI=1S/C17H10BrF4NO3/c18-13-7-11(26-17(20,21)22)6-9-4-5-23(15(9)13)8-10-2-1-3-12(14(10)19)16(24)25/h1-7H,8H2,(H,24,25)
InChIKeyLNSWXZVJLADPFP-UHFFFAOYSA-N
MW432.17 g/mol
LogP5.19
Rot. Bonds4

About 3-[[7-bromo-5-(trifluoromethoxy)indol-1-yl]methyl]-2-fluorobenzoic acid

3-[[7-bromo-5-(trifluoromethoxy)indol-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 171842386) has the molecular formula C17H10BrF4NO3 and a molecular weight of 432.17 g/mol. Its IUPAC name is 3-[[7-bromo-5-(trifluoromethoxy)indol-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[7-bromo-5-(trifluoromethoxy)indol-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID171842386
Molecular FormulaC17H10BrF4NO3
Molecular Weight432.17 g/mol
Exact Mass430.98
IUPAC Name3-[[7-bromo-5-(trifluoromethoxy)indol-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3cc(OC(F)(F)F)cc(Br)c32)c1F
InChIInChI=1S/C17H10BrF4NO3/c18-13-7-11(26-17(20,21)22)6-9-4-5-23(15(9)13)8-10-2-1-3-12(14(10)19)16(24)25/h1-7H,8H2,(H,24,25)
InChIKeyLNSWXZVJLADPFP-UHFFFAOYSA-N
XLogP5.19
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.17
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842270
methyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate
CID 171842342
3-[[7-bromo-5-(difluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoic acid
CID 171842291
2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
CID 107119607
methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842264
2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 103694068
methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate
CID 171842263
2-[(6-bromoindol-1-yl)methyl]benzoic acid
CID 62047229
2-fluoro-3-(hydroxymethyl)benzoic acid
CID 2774489
methyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842335
1-[(4-fluorophenyl)methyl]indole-7-carboxylic acid
CID 58125316
3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid
CID 103474202

Frequently Asked Questions

What is the IUPAC name of 3-[[7-bromo-5-(trifluoromethoxy)indol-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[[7-bromo-5-(trifluoromethoxy)indol-1-yl]methyl]-2-fluorobenzoic acid (CID 171842386) is 3-[[7-bromo-5-(trifluoromethoxy)indol-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[[7-bromo-5-(trifluoromethoxy)indol-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[[7-bromo-5-(trifluoromethoxy)indol-1-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cccc(Cn2ccc3cc(OC(F)(F)F)cc(Br)c32)c1F.
What is the InChIKey of 3-[[7-bromo-5-(trifluoromethoxy)indol-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is LNSWXZVJLADPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF4NO3/c18-13-7-11(26-17(20,21)22)6-9-4-5-23(15(9)13)8-10-2-1-3-12(14(10)19)16(24)25/h1-7H,8H2,(H,24,25).
What are the key properties of 3-[[7-bromo-5-(trifluoromethoxy)indol-1-yl]methyl]-2-fluorobenzoic acid?
3-[[7-bromo-5-(trifluoromethoxy)indol-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 432.17 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-bromo-5-(trifluoromethoxy)indol-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 171842386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).