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

C27H26Cl2N4O4S — CID 91451957

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

3-[[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one (PubChem CID 91451957) has the molecular formula C27H26Cl2N4O4S and a molecular weight of 573.50 g/mol. Its IUPAC name is 3-[[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one.

Molecular Properties

• Compound Name: 3-[[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one
• PubChem CID: 91451957
• Molecular Formula: C27H26Cl2N4O4S
• Molecular Weight: 573.50 g/mol
• Exact Mass: 572.11
• IUPAC Name: 3-[[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CC[C@@H](N)C1
• InChI: InChI=1S/C27H26Cl2N4O4S/c1-14-24(31-15(2)25(14)27(35)33-9-8-16(30)12-33)11-19-18-10-17(6-7-23(18)32-26(19)34)38(36,37)13-20-21(28)4-3-5-22(20)29/h3-7,10-11,16,31H,8-9,12-13,30H2,1-2H3,(H,32,34)/t16-/m1/s1
• InChIKey: BMJZCQOQKOPUAR-MRXNPFEDSA-N
• XLogP: 4.58
• TPSA: 125.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.50
LogP ≤ 5	4.58
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 3-[[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one?

The IUPAC name of 3-[[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one (CID 91451957) is 3-[[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one.

What is the SMILES notation for 3-[[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one?

The canonical SMILES for 3-[[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CC[C@@H](N)C1.

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

The InChIKey is BMJZCQOQKOPUAR-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H26Cl2N4O4S/c1-14-24(31-15(2)25(14)27(35)33-9-8-16(30)12-33)11-19-18-10-17(6-7-23(18)32-26(19)34)38(36,37)13-20-21(28)4-3-5-22(20)29/h3-7,10-11,16,31H,8-9,12-13,30H2,1-2H3,(H,32,34)/t16-/m1/s1.

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

3-[[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one has a molecular weight of 573.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one is sourced from PubChem (CID 91451957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).