3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C23H29BrN2O4S — CID 4141037

About 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 4141037) has the molecular formula C23H29BrN2O4S and a molecular weight of 509.47 g/mol. Its IUPAC name is 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
• PubChem CID: 4141037
• Molecular Formula: C23H29BrN2O4S
• Molecular Weight: 509.47 g/mol
• Exact Mass: 508.10
• IUPAC Name: 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
• SMILES: O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NCCC1=CCCCC1
• InChI: InChI=1S/C23H29BrN2O4S/c24-19-14-18-9-12-26(23(28)17-6-7-17)22(18)20(15-19)31(29,30)13-10-21(27)25-11-8-16-4-2-1-3-5-16/h4,14-15,17H,1-3,5-13H2,(H,25,27)
• InChIKey: SIIIKMZWQITMOG-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.47
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?

The IUPAC name of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 4141037) is 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

What is the SMILES notation for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?

The canonical SMILES for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NCCC1=CCCCC1.

What is the InChIKey of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?

The InChIKey is SIIIKMZWQITMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O4S/c24-19-14-18-9-12-26(23(28)17-6-7-17)22(18)20(15-19)31(29,30)13-10-21(27)25-11-8-16-4-2-1-3-5-16/h4,14-15,17H,1-3,5-13H2,(H,25,27).

What are the key properties of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?

3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 509.47 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-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 4141037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).