4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C31H32F2N4O2 — CID 72637705

About 4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 72637705) has the molecular formula C31H32F2N4O2 and a molecular weight of 530.62 g/mol. Its IUPAC name is 4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: 4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• PubChem CID: 72637705
• Molecular Formula: C31H32F2N4O2
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.25
• IUPAC Name: 4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3cccc(-c4cccc(F)c4F)c32)c(C)c1C(=O)N1CCC(N2CCCC2)CC1
• InChI: InChI=1S/C31H32F2N4O2/c1-18-26(34-19(2)27(18)31(39)37-15-11-20(12-16-37)36-13-3-4-14-36)17-23-28-21(7-6-10-25(28)35-30(23)38)22-8-5-9-24(32)29(22)33/h5-10,17,20,34H,3-4,11-16H2,1-2H3,(H,35,38)
• InChIKey: JJYIMWCTHRRXJI-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	5.77
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 4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The IUPAC name of 4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 72637705) is 4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for 4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for 4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3cccc(-c4cccc(F)c4F)c32)c(C)c1C(=O)N1CCC(N2CCCC2)CC1.

What is the InChIKey of 4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The InChIKey is JJYIMWCTHRRXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O2/c1-18-26(34-19(2)27(18)31(39)37-15-11-20(12-16-37)36-13-3-4-14-36)17-23-28-21(7-6-10-25(28)35-30(23)38)22-8-5-9-24(32)29(22)33/h5-10,17,20,34H,3-4,11-16H2,1-2H3,(H,35,38).

What are the key properties of 4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 530.62 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 72637705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).