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

C27H27Cl2N3O4S — CID 91002144

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

5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 91002144) has the molecular formula C27H27Cl2N3O4S and a molecular weight of 560.50 g/mol. Its IUPAC name is 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• PubChem CID: 91002144
• Molecular Formula: C27H27Cl2N3O4S
• Molecular Weight: 560.50 g/mol
• Exact Mass: 559.11
• IUPAC Name: 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-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)c1CN1CC[C@@H](O)C1
• InChI: InChI=1S/C27H27Cl2N3O4S/c1-15-21(13-32-9-8-17(33)12-32)16(2)30-26(15)11-20-19-10-18(6-7-25(19)31-27(20)34)37(35,36)14-22-23(28)4-3-5-24(22)29/h3-7,10-11,17,30,33H,8-9,12-14H2,1-2H3,(H,31,34)/t17-/m1/s1
• InChIKey: AFUVXPPFRVEFEO-QGZVFWFLSA-N
• XLogP: 4.97
• TPSA: 102.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.50
LogP ≤ 5	4.97
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 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The IUPAC name of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 91002144) is 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-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-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-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)c1CN1CC[C@@H](O)C1.

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

The InChIKey is AFUVXPPFRVEFEO-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4S/c1-15-21(13-32-9-8-17(33)12-32)16(2)30-26(15)11-20-19-10-18(6-7-25(19)31-27(20)34)37(35,36)14-22-23(28)4-3-5-24(22)29/h3-7,10-11,17,30,33H,8-9,12-14H2,1-2H3,(H,31,34)/t17-/m1/s1.

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

5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 560.50 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 91002144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).