4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C28H28ClN3O2 — CID 91456866

About 4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 91456866) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• PubChem CID: 91456866
• Molecular Formula: C28H28ClN3O2
• Molecular Weight: 474.00 g/mol
• Exact Mass: 473.19
• IUPAC Name: 4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• SMILES: Cc1cc(C(=O)N2CC[C@@H](C(C)C)C2)c(C=C2C(=O)Nc3cccc(-c4cccc(Cl)c4)c32)[nH]1
• InChI: InChI=1S/C28H28ClN3O2/c1-16(2)19-10-11-32(15-19)28(34)22-12-17(3)30-25(22)14-23-26-21(18-6-4-7-20(29)13-18)8-5-9-24(26)31-27(23)33/h4-9,12-14,16,19,30H,10-11,15H2,1-3H3,(H,31,33)/t19-/m1/s1
• InChIKey: VPYYBZHYIQNKLA-LJQANCHMSA-N
• XLogP: 6.25
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.00
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The IUPAC name of 4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 91456866) is 4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for 4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for 4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1cc(C(=O)N2CC[C@@H](C(C)C)C2)c(C=C2C(=O)Nc3cccc(-c4cccc(Cl)c4)c32)[nH]1.

What is the InChIKey of 4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The InChIKey is VPYYBZHYIQNKLA-LJQANCHMSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-16(2)19-10-11-32(15-19)28(34)22-12-17(3)30-25(22)14-23-26-21(18-6-4-7-20(29)13-18)8-5-9-24(26)31-27(23)33/h4-9,12-14,16,19,30H,10-11,15H2,1-3H3,(H,31,33)/t19-/m1/s1.

What are the key properties of 4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 474.00 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 91456866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).