3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one

C32H35FN4O2 — CID 72637754

About 3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one

3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one (PubChem CID 72637754) has the molecular formula C32H35FN4O2 and a molecular weight of 526.66 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one.

Molecular Properties

• Compound Name: 3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one
• PubChem CID: 72637754
• Molecular Formula: C32H35FN4O2
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.27
• IUPAC Name: 3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3cccc(-c4ccccc4F)c32)c(C)c1CC(=O)N1CCCC1CN1CCCC1
• InChI: InChI=1S/C32H35FN4O2/c1-20-25(18-30(38)37-16-8-9-22(37)19-36-14-5-6-15-36)21(2)34-29(20)17-26-31-24(23-10-3-4-12-27(23)33)11-7-13-28(31)35-32(26)39/h3-4,7,10-13,17,22,34H,5-6,8-9,14-16,18-19H2,1-2H3,(H,35,39)
• InChIKey: AFVZXQKFVRTYRW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one?

The IUPAC name of 3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one (CID 72637754) is 3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one.

What is the SMILES notation for 3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one?

The canonical SMILES for 3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3cccc(-c4ccccc4F)c32)c(C)c1CC(=O)N1CCCC1CN1CCCC1.

What is the InChIKey of 3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one?

The InChIKey is AFVZXQKFVRTYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O2/c1-20-25(18-30(38)37-16-8-9-22(37)19-36-14-5-6-15-36)21(2)34-29(20)17-26-31-24(23-10-3-4-12-27(23)33)11-7-13-28(31)35-32(26)39/h3-4,7,10-13,17,22,34H,5-6,8-9,14-16,18-19H2,1-2H3,(H,35,39).

What are the key properties of 3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one?

3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one has a molecular weight of 526.66 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one is sourced from PubChem (CID 72637754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).