3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(N-ethylanilino)ethyl]propanamide

C24H30BrN3O4S — CID 46374671

IUPAC3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(N-ethylanilino)ethyl]propanamide
SMILESCCC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)NCCN(CC)c3ccccc3)cc21
InChIInChI=1S/C24H30BrN3O4S/c1-3-24(30)28-13-10-18-16-20(25)22(17-21(18)28)33(31,32)15-11-23(29)26-12-14-27(4-2)19-8-6-5-7-9-19/h5-9,16-17H,3-4,10-15H2,1-2H3,(H,26,29)
InChIKeyFRDKNNKXMGGGGG-UHFFFAOYSA-N
MW536.49 g/mol
LogP3.55
Rot. Bonds10

About 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(N-ethylanilino)ethyl]propanamide

3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(N-ethylanilino)ethyl]propanamide (PubChem CID 46374671) has the molecular formula C24H30BrN3O4S and a molecular weight of 536.49 g/mol. Its IUPAC name is 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(N-ethylanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(N-ethylanilino)ethyl]propanamide
PubChem CID46374671
Molecular FormulaC24H30BrN3O4S
Molecular Weight536.49 g/mol
Exact Mass535.11
IUPAC Name3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(N-ethylanilino)ethyl]propanamide
SMILESCCC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)NCCN(CC)c3ccccc3)cc21
InChIInChI=1S/C24H30BrN3O4S/c1-3-24(30)28-13-10-18-16-20(25)22(17-21(18)28)33(31,32)15-11-23(29)26-12-14-27(4-2)19-8-6-5-7-9-19/h5-9,16-17H,3-4,10-15H2,1-2H3,(H,26,29)
InChIKeyFRDKNNKXMGGGGG-UHFFFAOYSA-N
XLogP3.55
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 46506066
3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 46506061
3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N,N-diethylpropanamide
CID 46506133
3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide
CID 46506114
N-benzyl-5-bromo-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide
CID 46504855
N-benzhydryl-5-bromo-1-propanoyl-2,3-dihydroindole-6-sulfonamide
CID 46504909
5-bromo-N-[2-(dimethylamino)ethyl]-N-ethyl-1-propanoyl-2,3-dihydroindole-6-sulfonamide
CID 46504823
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide
CID 46248511
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-(3-methylphenyl)propanamide
CID 46248595
methyl 2-[3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]propanoylamino]benzoate
CID 46248537
3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
CID 46504776
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-cycloheptylpropanamide
CID 46248517

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(N-ethylanilino)ethyl]propanamide?
The IUPAC name of 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(N-ethylanilino)ethyl]propanamide (CID 46374671) is 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(N-ethylanilino)ethyl]propanamide.
What is the SMILES notation for 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(N-ethylanilino)ethyl]propanamide?
The canonical SMILES for 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(N-ethylanilino)ethyl]propanamide is CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)NCCN(CC)c3ccccc3)cc21.
What is the InChIKey of 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(N-ethylanilino)ethyl]propanamide?
The InChIKey is FRDKNNKXMGGGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O4S/c1-3-24(30)28-13-10-18-16-20(25)22(17-21(18)28)33(31,32)15-11-23(29)26-12-14-27(4-2)19-8-6-5-7-9-19/h5-9,16-17H,3-4,10-15H2,1-2H3,(H,26,29).
What are the key properties of 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(N-ethylanilino)ethyl]propanamide?
3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(N-ethylanilino)ethyl]propanamide has a molecular weight of 536.49 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(N-ethylanilino)ethyl]propanamide is sourced from PubChem (CID 46374671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).