4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

C30H25BrF3N3O4 — CID 156695719

About 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695719) has the molecular formula C30H25BrF3N3O4 and a molecular weight of 628.45 g/mol. Its IUPAC name is 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 156695719
• Molecular Formula: C30H25BrF3N3O4
• Molecular Weight: 628.45 g/mol
• Exact Mass: 627.10
• IUPAC Name: 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
• SMILES: COc1cc(Oc2ccc(C#N)cc2C(F)(F)F)ccc1C=C1C(=O)N(CCN2CCOCC2)c2cccc(Br)c21
• InChI: InChI=1S/C30H25BrF3N3O4/c1-39-27-17-21(41-26-8-5-19(18-35)15-23(26)30(32,33)34)7-6-20(27)16-22-28-24(31)3-2-4-25(28)37(29(22)38)10-9-36-11-13-40-14-12-36/h2-8,15-17H,9-14H2,1H3
• InChIKey: RTVNBACZTJHMKO-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 75.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.45
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 156695719) is 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(Oc2ccc(C#N)cc2C(F)(F)F)ccc1C=C1C(=O)N(CCN2CCOCC2)c2cccc(Br)c21.

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

The InChIKey is RTVNBACZTJHMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrF3N3O4/c1-39-27-17-21(41-26-8-5-19(18-35)15-23(26)30(32,33)34)7-6-20(27)16-22-28-24(31)3-2-4-25(28)37(29(22)38)10-9-36-11-13-40-14-12-36/h2-8,15-17H,9-14H2,1H3.

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

4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 628.45 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).