N-(1,3-benzodioxol-5-ylmethyl)-2-[7-ethyl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide

C22H19F3N2O4 — CID 2194201

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[7-ethyl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide
SMILESCCc1cccc2c(C(=O)C(F)(F)F)cn(CC(=O)NCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C22H19F3N2O4/c1-2-14-4-3-5-15-16(21(29)22(23,24)25)10-27(20(14)15)11-19(28)26-9-13-6-7-17-18(8-13)31-12-30-17/h3-8,10H,2,9,11-12H2,1H3,(H,26,28)
InChIKeyJLGBLLRHWGBZGO-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.99
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[7-ethyl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[7-ethyl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide (PubChem CID 2194201) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[7-ethyl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[7-ethyl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide
PubChem CID2194201
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[7-ethyl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide
SMILESCCc1cccc2c(C(=O)C(F)(F)F)cn(CC(=O)NCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C22H19F3N2O4/c1-2-14-4-3-5-15-16(21(29)22(23,24)25)10-27(20(14)15)11-19(28)26-9-13-6-7-17-18(8-13)31-12-30-17/h3-8,10H,2,9,11-12H2,1H3,(H,26,28)
InChIKeyJLGBLLRHWGBZGO-UHFFFAOYSA-N
XLogP3.99
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 30131932
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CID 71821970
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 7284123
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(trifluoromethyl)anilino]acetamide
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CID 795667
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-ethylphenyl)propanediamide
CID 108947205
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CID 27149961
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
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N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
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N-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethylindol-3-yl)sulfanylacetamide
CID 5070966
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60647375

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[7-ethyl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[7-ethyl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide (CID 2194201) is N-(1,3-benzodioxol-5-ylmethyl)-2-[7-ethyl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[7-ethyl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[7-ethyl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide is CCc1cccc2c(C(=O)C(F)(F)F)cn(CC(=O)NCc3ccc4c(c3)OCO4)c12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[7-ethyl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide?
The InChIKey is JLGBLLRHWGBZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4/c1-2-14-4-3-5-15-16(21(29)22(23,24)25)10-27(20(14)15)11-19(28)26-9-13-6-7-17-18(8-13)31-12-30-17/h3-8,10H,2,9,11-12H2,1H3,(H,26,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[7-ethyl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[7-ethyl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide has a molecular weight of 432.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[7-ethyl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide is sourced from PubChem (CID 2194201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).