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

C22H24BrN3O4S — CID 18563369

IUPAC2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C22H24BrN3O4S/c1-3-25(4-2)22(28)14-26-13-20(18-7-5-6-8-19(18)26)31(29,30)15-21(27)24-17-11-9-16(23)10-12-17/h5-13H,3-4,14-15H2,1-2H3,(H,24,27)
InChIKeyHLUGVTYQRATJSD-UHFFFAOYSA-N
MW506.42 g/mol
LogP3.68
Rot. Bonds8

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

2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide (PubChem CID 18563369) has the molecular formula C22H24BrN3O4S and a molecular weight of 506.42 g/mol. Its IUPAC name is 2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide
PubChem CID18563369
Molecular FormulaC22H24BrN3O4S
Molecular Weight506.42 g/mol
Exact Mass505.07
IUPAC Name2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C22H24BrN3O4S/c1-3-25(4-2)22(28)14-26-13-20(18-7-5-6-8-19(18)26)31(29,30)15-21(27)24-17-11-9-16(23)10-12-17/h5-13H,3-4,14-15H2,1-2H3,(H,24,27)
InChIKeyHLUGVTYQRATJSD-UHFFFAOYSA-N
XLogP3.68
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfonylindol-1-yl]acetamide
CID 7489774
2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide
CID 20902343
2-[3-[2-(cyclopentylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide
CID 18563389
2-[3-[2-(diethylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 18563706
2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide
CID 18563392
2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 18563696
2-[3-[2-oxo-2-(propylamino)ethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 18563709
N,N-diethyl-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetamide
CID 18563455
N-(4-fluorophenyl)-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfonylacetamide
CID 2157618
2-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide
CID 20902363
N-(4-methoxyphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetamide
CID 18563430
2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfonyl-N-phenylacetamide
CID 2157629

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide (CID 18563369) is 2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of 2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide?
The InChIKey is HLUGVTYQRATJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O4S/c1-3-25(4-2)22(28)14-26-13-20(18-7-5-6-8-19(18)26)31(29,30)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]sulfonylindol-1-yl]-N,N-diethylacetamide?
2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide has a molecular weight of 506.42 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 18563369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).