3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate

C30H34N2O4 — CID 166658021

About 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate

3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate (PubChem CID 166658021) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate.

Molecular Properties

• Compound Name: 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate
• PubChem CID: 166658021
• Molecular Formula: C30H34N2O4
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.25
• IUPAC Name: 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate
• SMILES: COCCCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2)c2ccn(C)c2c1
• InChI: InChI=1S/C30H34N2O4/c1-21-8-9-25(18-30(33)35-13-5-12-34-3)29(14-21)36-20-23-16-27(24-7-4-6-22(15-24)19-31)26-10-11-32(2)28(26)17-23/h4,6-11,14-17H,5,12-13,18-20,31H2,1-3H3
• InChIKey: LSIZJUGBASUORV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
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 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate?

The IUPAC name of 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate (CID 166658021) is 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate.

What is the SMILES notation for 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate?

The canonical SMILES for 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate is COCCCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2)c2ccn(C)c2c1.

What is the InChIKey of 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate?

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

What are the key properties of 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate?

3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate has a molecular weight of 486.61 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate is sourced from PubChem (CID 166658021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).