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

C22H29BrN2O4S — CID 46506061

IUPAC3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCCC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)NCCC3=CCCCC3)cc21
InChIInChI=1S/C22H29BrN2O4S/c1-2-22(27)25-12-9-17-14-18(23)20(15-19(17)25)30(28,29)13-10-21(26)24-11-8-16-6-4-3-5-7-16/h6,14-15H,2-5,7-13H2,1H3,(H,24,26)
InChIKeyMFDHLQUYNWRPCP-UHFFFAOYSA-N
MW497.46 g/mol
LogP3.92
Rot. Bonds8

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

3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 46506061) has the molecular formula C22H29BrN2O4S and a molecular weight of 497.46 g/mol. Its IUPAC name is 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID46506061
Molecular FormulaC22H29BrN2O4S
Molecular Weight497.46 g/mol
Exact Mass496.10
IUPAC Name3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCCC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)NCCC3=CCCCC3)cc21
InChIInChI=1S/C22H29BrN2O4S/c1-2-22(27)25-12-9-17-14-18(23)20(15-19(17)25)30(28,29)13-10-21(26)24-11-8-16-6-4-3-5-7-16/h6,14-15H,2-5,7-13H2,1H3,(H,24,26)
InChIKeyMFDHLQUYNWRPCP-UHFFFAOYSA-N
XLogP3.92
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-(N-ethylanilino)ethyl]propanamide
CID 46374671
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 4141037
3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N,N-diethylpropanamide
CID 46506133
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-butan-2-ylpropanamide
CID 46248511
3-(4-acetamidophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 110407414
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-cycloheptylpropanamide
CID 46248517
N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide
CID 20853452
N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide
CID 4119952
3-(azepan-1-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 109014698
N'-[2-(cyclohexen-1-yl)ethyl]-N-heptylbutanediamide
CID 3289082

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 46506061) is 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)NCCC3=CCCCC3)cc21.
What is the InChIKey of 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is MFDHLQUYNWRPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O4S/c1-2-22(27)25-12-9-17-14-18(23)20(15-19(17)25)30(28,29)13-10-21(26)24-11-8-16-6-4-3-5-7-16/h6,14-15H,2-5,7-13H2,1H3,(H,24,26).
What are the key properties of 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 497.46 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 46506061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).