methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate

C34H42N2O5 — CID 139489829

About methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate

methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate (PubChem CID 139489829) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate
• PubChem CID: 139489829
• Molecular Formula: C34H42N2O5
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.31
• IUPAC Name: methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate
• SMILES: COC(=O)CCCCOc1cc(OCc2cccc(-c3ccccc3)c2C)c2c(c1CNCCNC(C)=O)CCC2
• InChI: InChI=1S/C34H42N2O5/c1-24-27(13-9-14-28(24)26-11-5-4-6-12-26)23-41-32-21-33(40-20-8-7-17-34(38)39-3)31(29-15-10-16-30(29)32)22-35-18-19-36-25(2)37/h4-6,9,11-14,21,35H,7-8,10,15-20,22-23H2,1-3H3,(H,36,37)
• InChIKey: NMDIZQNPSYUJIV-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate?

The IUPAC name of methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate (CID 139489829) is methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate.

What is the SMILES notation for methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate?

The canonical SMILES for methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate is COC(=O)CCCCOc1cc(OCc2cccc(-c3ccccc3)c2C)c2c(c1CNCCNC(C)=O)CCC2.

What is the InChIKey of methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate?

The InChIKey is NMDIZQNPSYUJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O5/c1-24-27(13-9-14-28(24)26-11-5-4-6-12-26)23-41-32-21-33(40-20-8-7-17-34(38)39-3)31(29-15-10-16-30(29)32)22-35-18-19-36-25(2)37/h4-6,9,11-14,21,35H,7-8,10,15-20,22-23H2,1-3H3,(H,36,37).

What are the key properties of methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate?

methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate has a molecular weight of 558.72 g/mol, XLogP of 5.68, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate is sourced from PubChem (CID 139489829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).