4-bromo-2-phenyl-1H-indole;trifluoromethanesulfonic acid

C15H11BrF3NO3S — CID 158118938

IUPAC4-bromo-2-phenyl-1H-indole;trifluoromethanesulfonic acid
SMILESBrc1cccc2[nH]c(-c3ccccc3)cc12.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C14H10BrN.CHF3O3S/c15-12-7-4-8-13-11(12)9-14(16-13)10-5-2-1-3-6-10;2-1(3,4)8(5,6)7/h1-9,16H;(H,5,6,7)
InChIKeyFRJDGXPKTBFOBB-UHFFFAOYSA-N
MW422.22 g/mol
LogP4.99
Rot. Bonds1

About 4-bromo-2-phenyl-1H-indole;trifluoromethanesulfonic acid

4-bromo-2-phenyl-1H-indole;trifluoromethanesulfonic acid (PubChem CID 158118938) has the molecular formula C15H11BrF3NO3S and a molecular weight of 422.22 g/mol. Its IUPAC name is 4-bromo-2-phenyl-1H-indole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name4-bromo-2-phenyl-1H-indole;trifluoromethanesulfonic acid
PubChem CID158118938
Molecular FormulaC15H11BrF3NO3S
Molecular Weight422.22 g/mol
Exact Mass420.96
IUPAC Name4-bromo-2-phenyl-1H-indole;trifluoromethanesulfonic acid
SMILESBrc1cccc2[nH]c(-c3ccccc3)cc12.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C14H10BrN.CHF3O3S/c15-12-7-4-8-13-11(12)9-14(16-13)10-5-2-1-3-6-10;2-1(3,4)8(5,6)7/h1-9,16H;(H,5,6,7)
InChIKeyFRJDGXPKTBFOBB-UHFFFAOYSA-N
XLogP4.99
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-phenyl-1H-indole
CID 15151163
4-(chloromethyl)-2-phenyl-1H-indole
CID 151772767
4-bromo-2-(2-chlorophenyl)-1H-indole
CID 59689098
4-nitro-2-phenyl-1H-indole
CID 14960157
5-phenyl-1H-imidazole;trifluoromethanesulfonic acid
CID 23116833
2-(3-phenylphenyl)-1H-indole-4-carboxamide
CID 22014873
3-oxo-N-(2-phenyl-1H-indol-4-yl)butanamide
CID 91692015
2-[3-(trifluoromethyl)phenyl]-1H-indole-4-carboxamide
CID 22014955
4-bromo-2-chloro-1H-indole
CID 19700309
(2-oxo-6-phenyl-1H-pyridin-4-yl) trifluoromethanesulfonate
CID 87650466
4-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 59151344
(E)-4-[(2-phenyl-1H-indol-4-yl)amino]pent-3-en-2-one
CID 42648038

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-phenyl-1H-indole;trifluoromethanesulfonic acid?
The IUPAC name of 4-bromo-2-phenyl-1H-indole;trifluoromethanesulfonic acid (CID 158118938) is 4-bromo-2-phenyl-1H-indole;trifluoromethanesulfonic acid.
What is the SMILES notation for 4-bromo-2-phenyl-1H-indole;trifluoromethanesulfonic acid?
The canonical SMILES for 4-bromo-2-phenyl-1H-indole;trifluoromethanesulfonic acid is Brc1cccc2[nH]c(-c3ccccc3)cc12.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 4-bromo-2-phenyl-1H-indole;trifluoromethanesulfonic acid?
The InChIKey is FRJDGXPKTBFOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN.CHF3O3S/c15-12-7-4-8-13-11(12)9-14(16-13)10-5-2-1-3-6-10;2-1(3,4)8(5,6)7/h1-9,16H;(H,5,6,7).
What are the key properties of 4-bromo-2-phenyl-1H-indole;trifluoromethanesulfonic acid?
4-bromo-2-phenyl-1H-indole;trifluoromethanesulfonic acid has a molecular weight of 422.22 g/mol, XLogP of 4.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-phenyl-1H-indole;trifluoromethanesulfonic acid is sourced from PubChem (CID 158118938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).