2-(3-bromo-2-methylindol-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide

C19H17BrF3N3O2 — CID 52661759

IUPAC2-(3-bromo-2-methylindol-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide
SMILESCc1c(Br)c2ccccc2n1CC(=O)NCc1cccnc1OCC(F)(F)F
InChIInChI=1S/C19H17BrF3N3O2/c1-12-17(20)14-6-2-3-7-15(14)26(12)10-16(27)25-9-13-5-4-8-24-18(13)28-11-19(21,22)23/h2-8H,9-11H2,1H3,(H,25,27)
InChIKeyPHYDSZHWTMVTDJ-UHFFFAOYSA-N
MW456.26 g/mol
LogP4.36
Rot. Bonds6

About 2-(3-bromo-2-methylindol-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide

2-(3-bromo-2-methylindol-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide (PubChem CID 52661759) has the molecular formula C19H17BrF3N3O2 and a molecular weight of 456.26 g/mol. Its IUPAC name is 2-(3-bromo-2-methylindol-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-2-methylindol-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide
PubChem CID52661759
Molecular FormulaC19H17BrF3N3O2
Molecular Weight456.26 g/mol
Exact Mass455.05
IUPAC Name2-(3-bromo-2-methylindol-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide
SMILESCc1c(Br)c2ccccc2n1CC(=O)NCc1cccnc1OCC(F)(F)F
InChIInChI=1S/C19H17BrF3N3O2/c1-12-17(20)14-6-2-3-7-15(14)26(12)10-16(27)25-9-13-5-4-8-24-18(13)28-11-19(21,22)23/h2-8H,9-11H2,1H3,(H,25,27)
InChIKeyPHYDSZHWTMVTDJ-UHFFFAOYSA-N
XLogP4.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.26
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylindol-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide?
The IUPAC name of 2-(3-bromo-2-methylindol-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide (CID 52661759) is 2-(3-bromo-2-methylindol-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-(3-bromo-2-methylindol-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-(3-bromo-2-methylindol-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide is Cc1c(Br)c2ccccc2n1CC(=O)NCc1cccnc1OCC(F)(F)F.
What is the InChIKey of 2-(3-bromo-2-methylindol-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide?
The InChIKey is PHYDSZHWTMVTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N3O2/c1-12-17(20)14-6-2-3-7-15(14)26(12)10-16(27)25-9-13-5-4-8-24-18(13)28-11-19(21,22)23/h2-8H,9-11H2,1H3,(H,25,27).
What are the key properties of 2-(3-bromo-2-methylindol-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide?
2-(3-bromo-2-methylindol-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide has a molecular weight of 456.26 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylindol-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 52661759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).