3-[(2E)-2-[(2Z,4E)-3-cyano-7-methyl-7-[5-methyl-2-(propylamino)phenyl]octa-2,4-dienylidene]-3,3-dimethyl-5-phenylindol-1-yl]propanoic acid

C39H45N3O2 — CID 143968274

About 3-[(2E)-2-[(2Z,4E)-3-cyano-7-methyl-7-[5-methyl-2-(propylamino)phenyl]octa-2,4-dienylidene]-3,3-dimethyl-5-phenylindol-1-yl]propanoic acid

3-[(2E)-2-[(2Z,4E)-3-cyano-7-methyl-7-[5-methyl-2-(propylamino)phenyl]octa-2,4-dienylidene]-3,3-dimethyl-5-phenylindol-1-yl]propanoic acid (PubChem CID 143968274) has the molecular formula C39H45N3O2 and a molecular weight of 587.81 g/mol. Its IUPAC name is 3-[(2E)-2-[(2Z,4E)-3-cyano-7-methyl-7-[5-methyl-2-(propylamino)phenyl]octa-2,4-dienylidene]-3,3-dimethyl-5-phenylindol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2Z,4E)-3-cyano-7-methyl-7-[5-methyl-2-(propylamino)phenyl]octa-2,4-dienylidene]-3,3-dimethyl-5-phenylindol-1-yl]propanoic acid
• PubChem CID: 143968274
• Molecular Formula: C39H45N3O2
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.35
• IUPAC Name: 3-[(2E)-2-[(2Z,4E)-3-cyano-7-methyl-7-[5-methyl-2-(propylamino)phenyl]octa-2,4-dienylidene]-3,3-dimethyl-5-phenylindol-1-yl]propanoic acid
• SMILES: CCCNc1ccc(C)cc1C(C)(C)C/C=C/C(C#N)=C/C=C1/N(CCC(=O)O)c2ccc(-c3ccccc3)cc2C1(C)C
• InChI: InChI=1S/C39H45N3O2/c1-7-23-41-34-18-15-28(2)25-32(34)38(3,4)22-11-12-29(27-40)16-20-36-39(5,6)33-26-31(30-13-9-8-10-14-30)17-19-35(33)42(36)24-21-37(43)44/h8-20,25-26,41H,7,21-24H2,1-6H3,(H,43,44)/b12-11+,29-16-,36-20+
• InChIKey: AKWCVEAMSXTLLE-KDVBYQFPSA-N
• XLogP: 9.31
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2Z,4E)-3-cyano-7-methyl-7-[5-methyl-2-(propylamino)phenyl]octa-2,4-dienylidene]-3,3-dimethyl-5-phenylindol-1-yl]propanoic acid?

The IUPAC name of 3-[(2E)-2-[(2Z,4E)-3-cyano-7-methyl-7-[5-methyl-2-(propylamino)phenyl]octa-2,4-dienylidene]-3,3-dimethyl-5-phenylindol-1-yl]propanoic acid (CID 143968274) is 3-[(2E)-2-[(2Z,4E)-3-cyano-7-methyl-7-[5-methyl-2-(propylamino)phenyl]octa-2,4-dienylidene]-3,3-dimethyl-5-phenylindol-1-yl]propanoic acid.

What is the SMILES notation for 3-[(2E)-2-[(2Z,4E)-3-cyano-7-methyl-7-[5-methyl-2-(propylamino)phenyl]octa-2,4-dienylidene]-3,3-dimethyl-5-phenylindol-1-yl]propanoic acid?

The canonical SMILES for 3-[(2E)-2-[(2Z,4E)-3-cyano-7-methyl-7-[5-methyl-2-(propylamino)phenyl]octa-2,4-dienylidene]-3,3-dimethyl-5-phenylindol-1-yl]propanoic acid is CCCNc1ccc(C)cc1C(C)(C)C/C=C/C(C#N)=C/C=C1/N(CCC(=O)O)c2ccc(-c3ccccc3)cc2C1(C)C.

What is the InChIKey of 3-[(2E)-2-[(2Z,4E)-3-cyano-7-methyl-7-[5-methyl-2-(propylamino)phenyl]octa-2,4-dienylidene]-3,3-dimethyl-5-phenylindol-1-yl]propanoic acid?

The InChIKey is AKWCVEAMSXTLLE-KDVBYQFPSA-N. The full InChI is InChI=1S/C39H45N3O2/c1-7-23-41-34-18-15-28(2)25-32(34)38(3,4)22-11-12-29(27-40)16-20-36-39(5,6)33-26-31(30-13-9-8-10-14-30)17-19-35(33)42(36)24-21-37(43)44/h8-20,25-26,41H,7,21-24H2,1-6H3,(H,43,44)/b12-11+,29-16-,36-20+.

What are the key properties of 3-[(2E)-2-[(2Z,4E)-3-cyano-7-methyl-7-[5-methyl-2-(propylamino)phenyl]octa-2,4-dienylidene]-3,3-dimethyl-5-phenylindol-1-yl]propanoic acid?

3-[(2E)-2-[(2Z,4E)-3-cyano-7-methyl-7-[5-methyl-2-(propylamino)phenyl]octa-2,4-dienylidene]-3,3-dimethyl-5-phenylindol-1-yl]propanoic acid has a molecular weight of 587.81 g/mol, XLogP of 9.31, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2Z,4E)-3-cyano-7-methyl-7-[5-methyl-2-(propylamino)phenyl]octa-2,4-dienylidene]-3,3-dimethyl-5-phenylindol-1-yl]propanoic acid is sourced from PubChem (CID 143968274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).