5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[2-[[(3S)-3-fluoropiperidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C34H37Cl2FN4O4S — CID 90990427

About 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[2-[[(3S)-3-fluoropiperidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[2-[[(3S)-3-fluoropiperidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 90990427) has the molecular formula C34H37Cl2FN4O4S and a molecular weight of 687.67 g/mol. Its IUPAC name is 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[2-[[(3S)-3-fluoropiperidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[2-[[(3S)-3-fluoropiperidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• PubChem CID: 90990427
• Molecular Formula: C34H37Cl2FN4O4S
• Molecular Weight: 687.67 g/mol
• Exact Mass: 686.19
• IUPAC Name: 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[2-[[(3S)-3-fluoropiperidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1CC(=O)N1CCCC1CN1CCC[C@H](F)C1
• InChI: InChI=1S/C34H37Cl2FN4O4S/c1-20-25(16-33(42)41-13-5-7-23(41)18-40-12-4-6-22(37)17-40)21(2)38-32(20)15-27-26-14-24(10-11-31(26)39-34(27)43)46(44,45)19-28-29(35)8-3-9-30(28)36/h3,8-11,14-15,22-23,38H,4-7,12-13,16-19H2,1-2H3,(H,39,43)/t22-,23?/m0/s1
• InChIKey: JSPCXSKQCODJCG-NQCNTLBGSA-N
• XLogP: 6.37
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.67
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
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 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[2-[[(3S)-3-fluoropiperidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The IUPAC name of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[2-[[(3S)-3-fluoropiperidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 90990427) is 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[2-[[(3S)-3-fluoropiperidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[2-[[(3S)-3-fluoropiperidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[2-[[(3S)-3-fluoropiperidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1CC(=O)N1CCCC1CN1CCC[C@H](F)C1.

What is the InChIKey of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[2-[[(3S)-3-fluoropiperidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The InChIKey is JSPCXSKQCODJCG-NQCNTLBGSA-N. The full InChI is InChI=1S/C34H37Cl2FN4O4S/c1-20-25(16-33(42)41-13-5-7-23(41)18-40-12-4-6-22(37)17-40)21(2)38-32(20)15-27-26-14-24(10-11-31(26)39-34(27)43)46(44,45)19-28-29(35)8-3-9-30(28)36/h3,8-11,14-15,22-23,38H,4-7,12-13,16-19H2,1-2H3,(H,39,43)/t22-,23?/m0/s1.

What are the key properties of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[2-[[(3S)-3-fluoropiperidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[2-[[(3S)-3-fluoropiperidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 687.67 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[2-[[(3S)-3-fluoropiperidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 90990427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).