2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide

C22H24BrN3O2S — CID 20902343

IUPAC2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1cc(SCC(=O)Nc2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C22H24BrN3O2S/c1-3-25(4-2)22(28)14-26-13-20(18-7-5-6-8-19(18)26)29-15-21(27)24-17-11-9-16(23)10-12-17/h5-13H,3-4,14-15H2,1-2H3,(H,24,27)
InChIKeyRFQFJQCFHAXZLM-UHFFFAOYSA-N
MW474.42 g/mol
LogP5.00
Rot. Bonds8

About 2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide

2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide (PubChem CID 20902343) has the molecular formula C22H24BrN3O2S and a molecular weight of 474.42 g/mol. Its IUPAC name is 2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide
PubChem CID20902343
Molecular FormulaC22H24BrN3O2S
Molecular Weight474.42 g/mol
Exact Mass473.08
IUPAC Name2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1cc(SCC(=O)Nc2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C22H24BrN3O2S/c1-3-25(4-2)22(28)14-26-13-20(18-7-5-6-8-19(18)26)29-15-21(27)24-17-11-9-16(23)10-12-17/h5-13H,3-4,14-15H2,1-2H3,(H,24,27)
InChIKeyRFQFJQCFHAXZLM-UHFFFAOYSA-N
XLogP5.00
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide
CID 20902363
N,N-diethyl-2-[3-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylindol-1-yl]acetamide
CID 27637919
2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide
CID 18563369
2-[3-[2-(benzylamino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide
CID 20902366
N,N-diethyl-2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]acetamide
CID 20902356
ethyl 2-[[2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]sulfanylacetyl]amino]acetate
CID 20902365
2-[3-[2-(cyclohexylamino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide
CID 20902364
2-(1-ethylindol-3-yl)sulfanyl-N-phenylacetamide
CID 3325904
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 4126627
N-(4-bromophenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4608403
N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
CID 4141847
ethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate
CID 3420060

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide (CID 20902343) is 2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cn1cc(SCC(=O)Nc2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of 2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide?
The InChIKey is RFQFJQCFHAXZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O2S/c1-3-25(4-2)22(28)14-26-13-20(18-7-5-6-8-19(18)26)29-15-21(27)24-17-11-9-16(23)10-12-17/h5-13H,3-4,14-15H2,1-2H3,(H,24,27).
What are the key properties of 2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide?
2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide has a molecular weight of 474.42 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 20902343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).