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

C28H30N4O4S — CID 72509202

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

2-[(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 72509202) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-[(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 72509202
• Molecular Formula: C28H30N4O4S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.20
• IUPAC Name: 2-[(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)NCCN2CCCC2)c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4)cc32)[nH]1
• InChI: InChI=1S/C28H30N4O4S/c1-19-15-24(27(33)29-11-14-32-12-5-6-13-32)26(30-19)17-23-22-16-21(9-10-25(22)31-28(23)34)37(35,36)18-20-7-3-2-4-8-20/h2-4,7-10,15-17,30H,5-6,11-14,18H2,1H3,(H,29,33)(H,31,34)
• InChIKey: SIJAQDOIHSVDKB-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 111.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 72509202) is 2-[(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for 2-[(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is Cc1cc(C(=O)NCCN2CCCC2)c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4)cc32)[nH]1.

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

The InChIKey is SIJAQDOIHSVDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-19-15-24(27(33)29-11-14-32-12-5-6-13-32)26(30-19)17-23-22-16-21(9-10-25(22)31-28(23)34)37(35,36)18-20-7-3-2-4-8-20/h2-4,7-10,15-17,30H,5-6,11-14,18H2,1H3,(H,29,33)(H,31,34).

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

2-[(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 72509202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).