1-[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]-2,2,2-trifluoroethanone

C17H10BrF4NO — CID 3704630

IUPAC1-[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc12)C(F)(F)F
InChIInChI=1S/C17H10BrF4NO/c18-11-3-6-15-13(7-11)14(16(24)17(20,21)22)9-23(15)8-10-1-4-12(19)5-2-10/h1-7,9H,8H2
InChIKeyPPSXTCJOGVULII-UHFFFAOYSA-N
MW400.17 g/mol
LogP5.34
Rot. Bonds3

About 1-[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]-2,2,2-trifluoroethanone

1-[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 3704630) has the molecular formula C17H10BrF4NO and a molecular weight of 400.17 g/mol. Its IUPAC name is 1-[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID3704630
Molecular FormulaC17H10BrF4NO
Molecular Weight400.17 g/mol
Exact Mass398.99
IUPAC Name1-[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc12)C(F)(F)F
InChIInChI=1S/C17H10BrF4NO/c18-11-3-6-15-13(7-11)14(16(24)17(20,21)22)9-23(15)8-10-1-4-12(19)5-2-10/h1-7,9H,8H2
InChIKeyPPSXTCJOGVULII-UHFFFAOYSA-N
XLogP5.34
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.17
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

AM 2201
CID 53393997
AM-694
CID 9889172
(4-Fluoronaphthalen-1-yl)(1-pentyl-1h-indol-3-yl)methanone
CID 71454236
2-(2-Methylphenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 11616723
Jwh-167
CID 44397502
Fub-144
CID 118796439
1-benzyl-1H-indole-3-carbaldehyde
CID 262104
1-[(3-Fluorophenyl)methyl]-1H-indole-3-carboxaldehyde
CID 716281
2-(2-bromophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397335
2-(4-Methylphenyl)-1-(1-pentylindol-3-YL)ethanone
CID 44397464
2-(2-fluorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397516
2-(4-bromophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397610

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]-2,2,2-trifluoroethanone (CID 3704630) is 1-[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]-2,2,2-trifluoroethanone is O=C(c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc12)C(F)(F)F.
What is the InChIKey of 1-[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is PPSXTCJOGVULII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF4NO/c18-11-3-6-15-13(7-11)14(16(24)17(20,21)22)9-23(15)8-10-1-4-12(19)5-2-10/h1-7,9H,8H2.
What are the key properties of 1-[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]-2,2,2-trifluoroethanone?
1-[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 400.17 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 3704630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).