7-[(2-acetamidoethylamino)methyl]-1-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-5-carboxylic acid

C30H34N2O4 — CID 156762814

About 7-[(2-acetamidoethylamino)methyl]-1-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-5-carboxylic acid

7-[(2-acetamidoethylamino)methyl]-1-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 156762814) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 7-[(2-acetamidoethylamino)methyl]-1-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(2-acetamidoethylamino)methyl]-1-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 156762814
• Molecular Formula: C30H34N2O4
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.25
• IUPAC Name: 7-[(2-acetamidoethylamino)methyl]-1-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: CC(=O)NCCNCc1cc(C(=O)O)c(OCc2cccc(-c3ccccc3)c2C)c2c1C(C)CC2
• InChI: InChI=1S/C30H34N2O4/c1-19-12-13-26-28(19)24(17-31-14-15-32-21(3)33)16-27(30(34)35)29(26)36-18-23-10-7-11-25(20(23)2)22-8-5-4-6-9-22/h4-11,16,19,31H,12-15,17-18H2,1-3H3,(H,32,33)(H,34,35)
• InChIKey: SHUNNNXRJSOFAV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2-acetamidoethylamino)methyl]-1-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of 7-[(2-acetamidoethylamino)methyl]-1-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 156762814) is 7-[(2-acetamidoethylamino)methyl]-1-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for 7-[(2-acetamidoethylamino)methyl]-1-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for 7-[(2-acetamidoethylamino)methyl]-1-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-5-carboxylic acid is CC(=O)NCCNCc1cc(C(=O)O)c(OCc2cccc(-c3ccccc3)c2C)c2c1C(C)CC2.

What is the InChIKey of 7-[(2-acetamidoethylamino)methyl]-1-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is SHUNNNXRJSOFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-19-12-13-26-28(19)24(17-31-14-15-32-21(3)33)16-27(30(34)35)29(26)36-18-23-10-7-11-25(20(23)2)22-8-5-4-6-9-22/h4-11,16,19,31H,12-15,17-18H2,1-3H3,(H,32,33)(H,34,35).

What are the key properties of 7-[(2-acetamidoethylamino)methyl]-1-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-5-carboxylic acid?

7-[(2-acetamidoethylamino)methyl]-1-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 486.61 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-acetamidoethylamino)methyl]-1-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 156762814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).