(1-acetyl-2-phenylindol-5-yl) trifluoromethanesulfonate

C17H12F3NO4S — CID 14493117

IUPAC(1-acetyl-2-phenylindol-5-yl) trifluoromethanesulfonate
SMILESCC(=O)n1c(-c2ccccc2)cc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C17H12F3NO4S/c1-11(22)21-15-8-7-14(25-26(23,24)17(18,19)20)9-13(15)10-16(21)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeySOBCSIWQVUXVND-UHFFFAOYSA-N
MW383.35 g/mol
LogP4.20
Rot. Bonds3

About (1-acetyl-2-phenylindol-5-yl) trifluoromethanesulfonate

(1-acetyl-2-phenylindol-5-yl) trifluoromethanesulfonate (PubChem CID 14493117) has the molecular formula C17H12F3NO4S and a molecular weight of 383.35 g/mol. Its IUPAC name is (1-acetyl-2-phenylindol-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-acetyl-2-phenylindol-5-yl) trifluoromethanesulfonate
PubChem CID14493117
Molecular FormulaC17H12F3NO4S
Molecular Weight383.35 g/mol
Exact Mass383.04
IUPAC Name(1-acetyl-2-phenylindol-5-yl) trifluoromethanesulfonate
SMILESCC(=O)n1c(-c2ccccc2)cc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C17H12F3NO4S/c1-11(22)21-15-8-7-14(25-26(23,24)17(18,19)20)9-13(15)10-16(21)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeySOBCSIWQVUXVND-UHFFFAOYSA-N
XLogP4.20
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl] trifluoromethanesulfonate
CID 73351903
1-Ethyl-2-(3-hydroxyphenyl)indol-5-ol
CID 13408403
2-(3-Hydroxyphenyl)-1,3-dimethylindol-5-ol
CID 13408404
(3-Acetyl-2-methyl-1-phenylindol-5-yl) trifluoromethanesulfonate
CID 49867955
3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide
CID 156877237
Ethyl 2-(trifluoromethylsulfonyloxy)indole-1-carboxylate
CID 11573609
Nonafluorobutane-1-sulfonic acid 1-methyl-1H-indole-5-yl ester
CID 11502844
(1-Acetyl-2-butylindol-5-yl) trifluoromethanesulfonate
CID 14493116
Tert-butyl 5-methoxy-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate
CID 24807322
[2-[(1-Methylindol-2-yl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
CID 101480203
[1-Acetyl-2-(3-trimethylsilylprop-2-ynyl)indol-5-yl] trifluoromethanesulfonate
CID 134906656
[1-Acetyl-2-(oxan-2-yloxymethyl)indol-5-yl] trifluoromethanesulfonate
CID 134906657

Frequently Asked Questions

What is the IUPAC name of (1-acetyl-2-phenylindol-5-yl) trifluoromethanesulfonate?
The IUPAC name of (1-acetyl-2-phenylindol-5-yl) trifluoromethanesulfonate (CID 14493117) is (1-acetyl-2-phenylindol-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-acetyl-2-phenylindol-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-acetyl-2-phenylindol-5-yl) trifluoromethanesulfonate is CC(=O)n1c(-c2ccccc2)cc2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of (1-acetyl-2-phenylindol-5-yl) trifluoromethanesulfonate?
The InChIKey is SOBCSIWQVUXVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO4S/c1-11(22)21-15-8-7-14(25-26(23,24)17(18,19)20)9-13(15)10-16(21)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of (1-acetyl-2-phenylindol-5-yl) trifluoromethanesulfonate?
(1-acetyl-2-phenylindol-5-yl) trifluoromethanesulfonate has a molecular weight of 383.35 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-2-phenylindol-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 14493117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).