3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide

C33H36Cl2N4O5S — CID 68789497

About 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide

3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide (PubChem CID 68789497) has the molecular formula C33H36Cl2N4O5S and a molecular weight of 671.65 g/mol. Its IUPAC name is 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide
• PubChem CID: 68789497
• Molecular Formula: C33H36Cl2N4O5S
• Molecular Weight: 671.65 g/mol
• Exact Mass: 670.18
• IUPAC Name: 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide
• SMILES: CCN(CC)CCNC(=O)CCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C33H36Cl2N4O5S/c1-3-39(4-2)16-15-36-31(41)14-12-21-29(37-28-9-6-10-30(40)32(21)28)18-23-22-17-20(11-13-27(22)38-33(23)42)45(43,44)19-24-25(34)7-5-8-26(24)35/h5,7-8,11,13,17-18,37H,3-4,6,9-10,12,14-16,19H2,1-2H3,(H,36,41)(H,38,42)
• InChIKey: DKSIRQBNQJRFSB-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 128.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.65
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide?

The IUPAC name of 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide (CID 68789497) is 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide.

What is the SMILES notation for 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide?

The canonical SMILES for 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide is CCN(CC)CCNC(=O)CCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)[nH]c2c1C(=O)CCC2.

What is the InChIKey of 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide?

The InChIKey is DKSIRQBNQJRFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2N4O5S/c1-3-39(4-2)16-15-36-31(41)14-12-21-29(37-28-9-6-10-30(40)32(21)28)18-23-22-17-20(11-13-27(22)38-33(23)42)45(43,44)19-24-25(34)7-5-8-26(24)35/h5,7-8,11,13,17-18,37H,3-4,6,9-10,12,14-16,19H2,1-2H3,(H,36,41)(H,38,42).

What are the key properties of 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide?

3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide has a molecular weight of 671.65 g/mol, XLogP of 5.70, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide is sourced from PubChem (CID 68789497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).