3-amino-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile

C29H27FN4O4 — CID 156695728

About 3-amino-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile

3-amino-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile (PubChem CID 156695728) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is 3-amino-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile.

Molecular Properties

• Compound Name: 3-amino-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile
• PubChem CID: 156695728
• Molecular Formula: C29H27FN4O4
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.20
• IUPAC Name: 3-amino-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile
• SMILES: COc1cc(C=C2C(=O)N(CCN3CCOCC3)c3ccc(F)cc32)ccc1Oc1ccc(C#N)cc1N
• InChI: InChI=1S/C29H27FN4O4/c1-36-28-16-19(2-7-27(28)38-26-6-3-20(18-31)15-24(26)32)14-23-22-17-21(30)4-5-25(22)34(29(23)35)9-8-33-10-12-37-13-11-33/h2-7,14-17H,8-13,32H2,1H3
• InChIKey: WLBFVFFWXAGLOD-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 101.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile?

The IUPAC name of 3-amino-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile (CID 156695728) is 3-amino-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile.

What is the SMILES notation for 3-amino-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile?

The canonical SMILES for 3-amino-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile is COc1cc(C=C2C(=O)N(CCN3CCOCC3)c3ccc(F)cc32)ccc1Oc1ccc(C#N)cc1N.

What is the InChIKey of 3-amino-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile?

The InChIKey is WLBFVFFWXAGLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-36-28-16-19(2-7-27(28)38-26-6-3-20(18-31)15-24(26)32)14-23-22-17-21(30)4-5-25(22)34(29(23)35)9-8-33-10-12-37-13-11-33/h2-7,14-17H,8-13,32H2,1H3.

What are the key properties of 3-amino-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile?

3-amino-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile has a molecular weight of 514.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile is sourced from PubChem (CID 156695728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).