2-[(3-methoxyphenyl)methyl]-6-[1-[(2-methylphenyl)methyl]indol-3-yl]hex-1-en-3-one

C30H31NO2 — CID 154688165

About 2-[(3-methoxyphenyl)methyl]-6-[1-[(2-methylphenyl)methyl]indol-3-yl]hex-1-en-3-one

2-[(3-methoxyphenyl)methyl]-6-[1-[(2-methylphenyl)methyl]indol-3-yl]hex-1-en-3-one (PubChem CID 154688165) has the molecular formula C30H31NO2 and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-6-[1-[(2-methylphenyl)methyl]indol-3-yl]hex-1-en-3-one.

Molecular Properties

• Compound Name: 2-[(3-methoxyphenyl)methyl]-6-[1-[(2-methylphenyl)methyl]indol-3-yl]hex-1-en-3-one
• PubChem CID: 154688165
• Molecular Formula: C30H31NO2
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.24
• IUPAC Name: 2-[(3-methoxyphenyl)methyl]-6-[1-[(2-methylphenyl)methyl]indol-3-yl]hex-1-en-3-one
• SMILES: C=C(Cc1cccc(OC)c1)C(=O)CCCc1cn(Cc2ccccc2C)c2ccccc12
• InChI: InChI=1S/C30H31NO2/c1-22-10-4-5-12-25(22)20-31-21-26(28-15-6-7-16-29(28)31)13-9-17-30(32)23(2)18-24-11-8-14-27(19-24)33-3/h4-8,10-12,14-16,19,21H,2,9,13,17-18,20H2,1,3H3
• InChIKey: PDLHPJNDCMFFPO-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 31.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-6-[1-[(2-methylphenyl)methyl]indol-3-yl]hex-1-en-3-one?

The IUPAC name of 2-[(3-methoxyphenyl)methyl]-6-[1-[(2-methylphenyl)methyl]indol-3-yl]hex-1-en-3-one (CID 154688165) is 2-[(3-methoxyphenyl)methyl]-6-[1-[(2-methylphenyl)methyl]indol-3-yl]hex-1-en-3-one.

What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-6-[1-[(2-methylphenyl)methyl]indol-3-yl]hex-1-en-3-one?

The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-6-[1-[(2-methylphenyl)methyl]indol-3-yl]hex-1-en-3-one is C=C(Cc1cccc(OC)c1)C(=O)CCCc1cn(Cc2ccccc2C)c2ccccc12.

What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-6-[1-[(2-methylphenyl)methyl]indol-3-yl]hex-1-en-3-one?

The InChIKey is PDLHPJNDCMFFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO2/c1-22-10-4-5-12-25(22)20-31-21-26(28-15-6-7-16-29(28)31)13-9-17-30(32)23(2)18-24-11-8-14-27(19-24)33-3/h4-8,10-12,14-16,19,21H,2,9,13,17-18,20H2,1,3H3.

What are the key properties of 2-[(3-methoxyphenyl)methyl]-6-[1-[(2-methylphenyl)methyl]indol-3-yl]hex-1-en-3-one?

2-[(3-methoxyphenyl)methyl]-6-[1-[(2-methylphenyl)methyl]indol-3-yl]hex-1-en-3-one has a molecular weight of 437.58 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methoxyphenyl)methyl]-6-[1-[(2-methylphenyl)methyl]indol-3-yl]hex-1-en-3-one is sourced from PubChem (CID 154688165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).