2-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide

C29H31FN4O4S — CID 66605704

About 2-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide

2-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide (PubChem CID 66605704) has the molecular formula C29H31FN4O4S and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 66605704
• Molecular Formula: C29H31FN4O4S
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.21
• IUPAC Name: 2-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)NCCCN2CCCC2)c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4F)cc32)[nH]1
• InChI: InChI=1S/C29H31FN4O4S/c1-19-15-24(28(35)31-11-6-14-34-12-4-5-13-34)27(32-19)17-23-22-16-21(9-10-26(22)33-29(23)36)39(37,38)18-20-7-2-3-8-25(20)30/h2-3,7-10,15-17,32H,4-6,11-14,18H2,1H3,(H,31,35)(H,33,36)/b23-17-
• InChIKey: JLQHKPRRVQMWJI-QJOMJCCJSA-N
• XLogP: 4.14
• TPSA: 111.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 2-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide (CID 66605704) is 2-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 2-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 2-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide is Cc1cc(C(=O)NCCCN2CCCC2)c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4F)cc32)[nH]1.

What is the InChIKey of 2-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide?

The InChIKey is JLQHKPRRVQMWJI-QJOMJCCJSA-N. The full InChI is InChI=1S/C29H31FN4O4S/c1-19-15-24(28(35)31-11-6-14-34-12-4-5-13-34)27(32-19)17-23-22-16-21(9-10-26(22)33-29(23)36)39(37,38)18-20-7-2-3-8-25(20)30/h2-3,7-10,15-17,32H,4-6,11-14,18H2,1H3,(H,31,35)(H,33,36)/b23-17-.

What are the key properties of 2-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide?

2-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide has a molecular weight of 550.66 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 66605704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).