5-[[5-(4-isocyanobutoxy)-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methylamino]pentan-2-one

C34H40N2O3 — CID 157475930

About 5-[[5-(4-isocyanobutoxy)-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methylamino]pentan-2-one

5-[[5-(4-isocyanobutoxy)-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methylamino]pentan-2-one (PubChem CID 157475930) has the molecular formula C34H40N2O3 and a molecular weight of 524.71 g/mol. Its IUPAC name is 5-[[5-(4-isocyanobutoxy)-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methylamino]pentan-2-one.

Molecular Properties

• Compound Name: 5-[[5-(4-isocyanobutoxy)-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methylamino]pentan-2-one
• PubChem CID: 157475930
• Molecular Formula: C34H40N2O3
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.30
• IUPAC Name: 5-[[5-(4-isocyanobutoxy)-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methylamino]pentan-2-one
• SMILES: [C-]#[N+]CCCCOc1cc(OCc2cccc(-c3ccccc3)c2C)c2c(c1CNCCCC(C)=O)CCC2
• InChI: InChI=1S/C34H40N2O3/c1-25(37)12-11-20-36-23-32-30-17-10-18-31(30)33(22-34(32)38-21-8-7-19-35-3)39-24-28-15-9-16-29(26(28)2)27-13-5-4-6-14-27/h4-6,9,13-16,22,36H,7-8,10-12,17-21,23-24H2,1-2H3
• InChIKey: RMJGXRLPHGULNY-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 51.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-isocyanobutoxy)-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methylamino]pentan-2-one?

The IUPAC name of 5-[[5-(4-isocyanobutoxy)-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methylamino]pentan-2-one (CID 157475930) is 5-[[5-(4-isocyanobutoxy)-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methylamino]pentan-2-one.

What is the SMILES notation for 5-[[5-(4-isocyanobutoxy)-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methylamino]pentan-2-one?

The canonical SMILES for 5-[[5-(4-isocyanobutoxy)-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methylamino]pentan-2-one is [C-]#[N+]CCCCOc1cc(OCc2cccc(-c3ccccc3)c2C)c2c(c1CNCCCC(C)=O)CCC2.

What is the InChIKey of 5-[[5-(4-isocyanobutoxy)-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methylamino]pentan-2-one?

The InChIKey is RMJGXRLPHGULNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O3/c1-25(37)12-11-20-36-23-32-30-17-10-18-31(30)33(22-34(32)38-21-8-7-19-35-3)39-24-28-15-9-16-29(26(28)2)27-13-5-4-6-14-27/h4-6,9,13-16,22,36H,7-8,10-12,17-21,23-24H2,1-2H3.

What are the key properties of 5-[[5-(4-isocyanobutoxy)-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methylamino]pentan-2-one?

5-[[5-(4-isocyanobutoxy)-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methylamino]pentan-2-one has a molecular weight of 524.71 g/mol, XLogP of 7.27, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(4-isocyanobutoxy)-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methylamino]pentan-2-one is sourced from PubChem (CID 157475930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).