2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-3-ylbutanamide

C34H34FN3O4 — CID 159710735

About 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-3-ylbutanamide

2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-3-ylbutanamide (PubChem CID 159710735) has the molecular formula C34H34FN3O4 and a molecular weight of 567.66 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-3-ylbutanamide.

Molecular Properties

• Compound Name: 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-3-ylbutanamide
• PubChem CID: 159710735
• Molecular Formula: C34H34FN3O4
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.25
• IUPAC Name: 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-3-ylbutanamide
• SMILES: COc1cc(/C=C2/C(C)=C(C(CCc3cccnc3)C(=O)NCc3cccn3C)c3cc(F)ccc32)cc(OC)c1O
• InChI: InChI=1S/C34H34FN3O4/c1-21-28(15-23-16-30(41-3)33(39)31(17-23)42-4)26-12-10-24(35)18-29(26)32(21)27(11-9-22-7-5-13-36-19-22)34(40)37-20-25-8-6-14-38(25)2/h5-8,10,12-19,27,39H,9,11,20H2,1-4H3,(H,37,40)/b28-15-
• InChIKey: XOXURQJHPFPPPM-MBTHVWNTSA-N
• XLogP: 6.18
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-3-ylbutanamide?

The IUPAC name of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-3-ylbutanamide (CID 159710735) is 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-3-ylbutanamide.

What is the SMILES notation for 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-3-ylbutanamide?

The canonical SMILES for 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-3-ylbutanamide is COc1cc(/C=C2/C(C)=C(C(CCc3cccnc3)C(=O)NCc3cccn3C)c3cc(F)ccc32)cc(OC)c1O.

What is the InChIKey of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-3-ylbutanamide?

The InChIKey is XOXURQJHPFPPPM-MBTHVWNTSA-N. The full InChI is InChI=1S/C34H34FN3O4/c1-21-28(15-23-16-30(41-3)33(39)31(17-23)42-4)26-12-10-24(35)18-29(26)32(21)27(11-9-22-7-5-13-36-19-22)34(40)37-20-25-8-6-14-38(25)2/h5-8,10,12-19,27,39H,9,11,20H2,1-4H3,(H,37,40)/b28-15-.

What are the key properties of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-3-ylbutanamide?

2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-3-ylbutanamide has a molecular weight of 567.66 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-3-ylbutanamide is sourced from PubChem (CID 159710735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).