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

C33H36Cl2N4O5S — CID 91204873

About 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[(2S)-2-[[(3R)-3-hydroxypyrrolidin-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-[(2S)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 91204873) has the molecular formula C33H36Cl2N4O5S and a molecular weight of 671.65 g/mol. Its IUPAC name is 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[(2S)-2-[[(3R)-3-hydroxypyrrolidin-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-[(2S)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• PubChem CID: 91204873
• Molecular Formula: C33H36Cl2N4O5S
• Molecular Weight: 671.65 g/mol
• Exact Mass: 670.18
• IUPAC Name: 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[(2S)-2-[[(3R)-3-hydroxypyrrolidin-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)N1CCC[C@H]1CN1CC[C@@H](O)C1
• InChI: InChI=1S/C33H36Cl2N4O5S/c1-19-24(15-32(41)39-11-4-5-21(39)16-38-12-10-22(40)17-38)20(2)36-31(19)14-26-25-13-23(8-9-30(25)37-33(26)42)45(43,44)18-27-28(34)6-3-7-29(27)35/h3,6-9,13-14,21-22,36,40H,4-5,10-12,15-18H2,1-2H3,(H,37,42)/t21-,22+/m0/s1
• InChIKey: QIFLTGZPPMFJHH-FCHUYYIVSA-N
• XLogP: 5.01
• TPSA: 122.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.65
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(2S)-2-[[(3R)-3-hydroxypyrrolidin-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-[(2S)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 91204873) is 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[(2S)-2-[[(3R)-3-hydroxypyrrolidin-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-[(2S)-2-[[(3R)-3-hydroxypyrrolidin-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-[(2S)-2-[[(3R)-3-hydroxypyrrolidin-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)N1CCC[C@H]1CN1CC[C@@H](O)C1.

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

The InChIKey is QIFLTGZPPMFJHH-FCHUYYIVSA-N. The full InChI is InChI=1S/C33H36Cl2N4O5S/c1-19-24(15-32(41)39-11-4-5-21(39)16-38-12-10-22(40)17-38)20(2)36-31(19)14-26-25-13-23(8-9-30(25)37-33(26)42)45(43,44)18-27-28(34)6-3-7-29(27)35/h3,6-9,13-14,21-22,36,40H,4-5,10-12,15-18H2,1-2H3,(H,37,42)/t21-,22+/m0/s1.

What are the key properties of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[(2S)-2-[[(3R)-3-hydroxypyrrolidin-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-[(2S)-2-[[(3R)-3-hydroxypyrrolidin-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 671.65 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[2-[(2S)-2-[[(3R)-3-hydroxypyrrolidin-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 91204873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).