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

C29H32N4O4S — CID 66605283

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

2-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide (PubChem CID 66605283) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-[(Z)-(5-benzylsulfonyl-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-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 66605283
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: 2-[(Z)-(5-benzylsulfonyl-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)Cc4ccccc4)cc32)[nH]1
• InChI: InChI=1S/C29H32N4O4S/c1-20-16-25(28(34)30-12-7-15-33-13-5-6-14-33)27(31-20)18-24-23-17-22(10-11-26(23)32-29(24)35)38(36,37)19-21-8-3-2-4-9-21/h2-4,8-11,16-18,31H,5-7,12-15,19H2,1H3,(H,30,34)(H,32,35)/b24-18-
• InChIKey: CDNMWJOXSQSFIP-MOHJPFBDSA-N
• XLogP: 4.01
• TPSA: 111.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	4.01
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-benzylsulfonyl-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-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide (CID 66605283) is 2-[(Z)-(5-benzylsulfonyl-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-benzylsulfonyl-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-benzylsulfonyl-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)Cc4ccccc4)cc32)[nH]1.

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

The InChIKey is CDNMWJOXSQSFIP-MOHJPFBDSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-20-16-25(28(34)30-12-7-15-33-13-5-6-14-33)27(31-20)18-24-23-17-22(10-11-26(23)32-29(24)35)38(36,37)19-21-8-3-2-4-9-21/h2-4,8-11,16-18,31H,5-7,12-15,19H2,1H3,(H,30,34)(H,32,35)/b24-18-.

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

2-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide has a molecular weight of 532.67 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 66605283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).