1-(1-benzyl-5-bromoindol-3-yl)-2,2,2-trifluoroethanone

C17H11BrF3NO — CID 46500453

IUPAC1-(1-benzyl-5-bromoindol-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1cn(Cc2ccccc2)c2ccc(Br)cc12)C(F)(F)F
InChIInChI=1S/C17H11BrF3NO/c18-12-6-7-15-13(8-12)14(16(23)17(19,20)21)10-22(15)9-11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyXLBBSSHBNDRKEG-UHFFFAOYSA-N
MW382.18 g/mol
LogP5.20
Rot. Bonds3

About 1-(1-benzyl-5-bromoindol-3-yl)-2,2,2-trifluoroethanone

1-(1-benzyl-5-bromoindol-3-yl)-2,2,2-trifluoroethanone (PubChem CID 46500453) has the molecular formula C17H11BrF3NO and a molecular weight of 382.18 g/mol. Its IUPAC name is 1-(1-benzyl-5-bromoindol-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-benzyl-5-bromoindol-3-yl)-2,2,2-trifluoroethanone
PubChem CID46500453
Molecular FormulaC17H11BrF3NO
Molecular Weight382.18 g/mol
Exact Mass381.00
IUPAC Name1-(1-benzyl-5-bromoindol-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1cn(Cc2ccccc2)c2ccc(Br)cc12)C(F)(F)F
InChIInChI=1S/C17H11BrF3NO/c18-12-6-7-15-13(8-12)14(16(23)17(19,20)21)10-22(15)9-11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyXLBBSSHBNDRKEG-UHFFFAOYSA-N
XLogP5.20
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.18
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-bromoindol-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-benzyl-5-bromoindol-3-yl)-2,2,2-trifluoroethanone (CID 46500453) is 1-(1-benzyl-5-bromoindol-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-benzyl-5-bromoindol-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-benzyl-5-bromoindol-3-yl)-2,2,2-trifluoroethanone is O=C(c1cn(Cc2ccccc2)c2ccc(Br)cc12)C(F)(F)F.
What is the InChIKey of 1-(1-benzyl-5-bromoindol-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is XLBBSSHBNDRKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3NO/c18-12-6-7-15-13(8-12)14(16(23)17(19,20)21)10-22(15)9-11-4-2-1-3-5-11/h1-8,10H,9H2.
What are the key properties of 1-(1-benzyl-5-bromoindol-3-yl)-2,2,2-trifluoroethanone?
1-(1-benzyl-5-bromoindol-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 382.18 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-bromoindol-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 46500453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).