2-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C28H31FN4O4S — CID 72509801

About 2-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

2-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 72509801) has the molecular formula C28H31FN4O4S and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 72509801
• Molecular Formula: C28H31FN4O4S
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.21
• IUPAC Name: 2-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-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)NC3=CCC(S(=O)(=O)Cc4ccccc4F)C=C32)[nH]1
• InChI: InChI=1S/C28H31FN4O4S/c1-18-14-23(27(34)30-10-13-33-11-4-5-12-33)26(31-18)16-22-21-15-20(8-9-25(21)32-28(22)35)38(36,37)17-19-6-2-3-7-24(19)29/h2-3,6-7,9,14-16,20,31H,4-5,8,10-13,17H2,1H3,(H,30,34)(H,32,35)
• InChIKey: STOVODGYZKEJLA-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 111.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.00
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-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 2-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 72509801) is 2-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 2-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 2-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-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)NC3=CCC(S(=O)(=O)Cc4ccccc4F)C=C32)[nH]1.

What is the InChIKey of 2-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The InChIKey is STOVODGYZKEJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4S/c1-18-14-23(27(34)30-10-13-33-11-4-5-12-33)26(31-18)16-22-21-15-20(8-9-25(21)32-28(22)35)38(36,37)17-19-6-2-3-7-24(19)29/h2-3,6-7,9,14-16,20,31H,4-5,8,10-13,17H2,1H3,(H,30,34)(H,32,35).

What are the key properties of 2-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

2-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 72509801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).