(3Z)-3-[[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one

C33H38N4O7S — CID 59077739

About (3Z)-3-[[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one

(3Z)-3-[[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one (PubChem CID 59077739) has the molecular formula C33H38N4O7S and a molecular weight of 634.76 g/mol. Its IUPAC name is (3Z)-3-[[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one
• PubChem CID: 59077739
• Molecular Formula: C33H38N4O7S
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.25
• IUPAC Name: (3Z)-3-[[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4OCCN4CCOCC4)cc32)c(C)c1C(=O)N1CC[C@@H](O)C1
• InChI: InChI=1S/C33H38N4O7S/c1-21-29(34-22(2)31(21)33(40)37-10-9-24(38)19-37)18-27-26-17-25(7-8-28(26)35-32(27)39)45(41,42)20-23-5-3-4-6-30(23)44-16-13-36-11-14-43-15-12-36/h3-8,17-18,24,34,38H,9-16,19-20H2,1-2H3,(H,35,39)/b27-18-/t24-/m1/s1
• InChIKey: ABQQHINDLFCABK-RNHXXFPGSA-N
• XLogP: 3.02
• TPSA: 141.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one?

The IUPAC name of (3Z)-3-[[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one (CID 59077739) is (3Z)-3-[[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one.

What is the SMILES notation for (3Z)-3-[[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one?

The canonical SMILES for (3Z)-3-[[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4OCCN4CCOCC4)cc32)c(C)c1C(=O)N1CC[C@@H](O)C1.

What is the InChIKey of (3Z)-3-[[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one?

The InChIKey is ABQQHINDLFCABK-RNHXXFPGSA-N. The full InChI is InChI=1S/C33H38N4O7S/c1-21-29(34-22(2)31(21)33(40)37-10-9-24(38)19-37)18-27-26-17-25(7-8-28(26)35-32(27)39)45(41,42)20-23-5-3-4-6-30(23)44-16-13-36-11-14-43-15-12-36/h3-8,17-18,24,34,38H,9-16,19-20H2,1-2H3,(H,35,39)/b27-18-/t24-/m1/s1.

What are the key properties of (3Z)-3-[[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one?

(3Z)-3-[[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one has a molecular weight of 634.76 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one is sourced from PubChem (CID 59077739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).