3-[3-benzyl-2-[5-[1-(2-carboxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-methyl-2H-indol-1-yl]propanoic acid

C38H42N2O4 — CID 163581962

About 3-[3-benzyl-2-[5-[1-(2-carboxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-methyl-2H-indol-1-yl]propanoic acid

3-[3-benzyl-2-[5-[1-(2-carboxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-methyl-2H-indol-1-yl]propanoic acid (PubChem CID 163581962) has the molecular formula C38H42N2O4 and a molecular weight of 590.76 g/mol. Its IUPAC name is 3-[3-benzyl-2-[5-[1-(2-carboxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-methyl-2H-indol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-benzyl-2-[5-[1-(2-carboxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-methyl-2H-indol-1-yl]propanoic acid
• PubChem CID: 163581962
• Molecular Formula: C38H42N2O4
• Molecular Weight: 590.76 g/mol
• Exact Mass: 590.31
• IUPAC Name: 3-[3-benzyl-2-[5-[1-(2-carboxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-methyl-2H-indol-1-yl]propanoic acid
• SMILES: CC(C=CC1N(CCC(=O)O)c2ccccc2C1(C)Cc1ccccc1)=CC=C1N(CCC(=O)O)c2ccccc2C1(C)C
• InChI: InChI=1S/C38H42N2O4/c1-27(18-20-33-37(2,3)29-14-8-10-16-31(29)39(33)24-22-35(41)42)19-21-34-38(4,26-28-12-6-5-7-13-28)30-15-9-11-17-32(30)40(34)25-23-36(43)44/h5-21,34H,22-26H2,1-4H3,(H,41,42)(H,43,44)
• InChIKey: GIHUUSMOEIIRPL-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.76
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-2-[5-[1-(2-carboxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-methyl-2H-indol-1-yl]propanoic acid?

The IUPAC name of 3-[3-benzyl-2-[5-[1-(2-carboxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-methyl-2H-indol-1-yl]propanoic acid (CID 163581962) is 3-[3-benzyl-2-[5-[1-(2-carboxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-methyl-2H-indol-1-yl]propanoic acid.

What is the SMILES notation for 3-[3-benzyl-2-[5-[1-(2-carboxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-methyl-2H-indol-1-yl]propanoic acid?

The canonical SMILES for 3-[3-benzyl-2-[5-[1-(2-carboxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-methyl-2H-indol-1-yl]propanoic acid is CC(C=CC1N(CCC(=O)O)c2ccccc2C1(C)Cc1ccccc1)=CC=C1N(CCC(=O)O)c2ccccc2C1(C)C.

What is the InChIKey of 3-[3-benzyl-2-[5-[1-(2-carboxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-methyl-2H-indol-1-yl]propanoic acid?

The InChIKey is GIHUUSMOEIIRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O4/c1-27(18-20-33-37(2,3)29-14-8-10-16-31(29)39(33)24-22-35(41)42)19-21-34-38(4,26-28-12-6-5-7-13-28)30-15-9-11-17-32(30)40(34)25-23-36(43)44/h5-21,34H,22-26H2,1-4H3,(H,41,42)(H,43,44).

What are the key properties of 3-[3-benzyl-2-[5-[1-(2-carboxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-methyl-2H-indol-1-yl]propanoic acid?

3-[3-benzyl-2-[5-[1-(2-carboxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-methyl-2H-indol-1-yl]propanoic acid has a molecular weight of 590.76 g/mol, XLogP of 7.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-benzyl-2-[5-[1-(2-carboxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-methyl-2H-indol-1-yl]propanoic acid is sourced from PubChem (CID 163581962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).