N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide

C29H34N4O5S — CID 6239449

About N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide

N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide (PubChem CID 6239449) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide
• PubChem CID: 6239449
• Molecular Formula: C29H34N4O5S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.22
• IUPAC Name: N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide
• SMILES: CCN(CC)C(=O)Cn1cc(/C=C2\C(=O)N(CC)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c2ccccc21
• InChI: InChI=1S/C29H34N4O5S/c1-4-30(5-2)28(34)20-31-19-21(23-9-7-8-10-26(23)31)17-25-24-18-22(11-12-27(24)33(6-3)29(25)35)39(36,37)32-13-15-38-16-14-32/h7-12,17-19H,4-6,13-16,20H2,1-3H3/b25-17-
• InChIKey: JBNHLQGEFULFFI-UQQQWYQISA-N
• XLogP: 3.44
• TPSA: 92.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide?

The IUPAC name of N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide (CID 6239449) is N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide.

What is the SMILES notation for N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide?

The canonical SMILES for N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide is CCN(CC)C(=O)Cn1cc(/C=C2\C(=O)N(CC)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c2ccccc21.

What is the InChIKey of N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide?

The InChIKey is JBNHLQGEFULFFI-UQQQWYQISA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-4-30(5-2)28(34)20-31-19-21(23-9-7-8-10-26(23)31)17-25-24-18-22(11-12-27(24)33(6-3)29(25)35)39(36,37)32-13-15-38-16-14-32/h7-12,17-19H,4-6,13-16,20H2,1-3H3/b25-17-.

What are the key properties of N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide?

N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide has a molecular weight of 550.68 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide is sourced from PubChem (CID 6239449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).