2-[4-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]methyl]phenoxy]-N-ethylethanamine

C30H36N2O3 — CID 160702689

About 2-[4-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]methyl]phenoxy]-N-ethylethanamine

2-[4-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]methyl]phenoxy]-N-ethylethanamine (PubChem CID 160702689) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-[4-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]methyl]phenoxy]-N-ethylethanamine.

Molecular Properties

• Compound Name: 2-[4-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]methyl]phenoxy]-N-ethylethanamine
• PubChem CID: 160702689
• Molecular Formula: C30H36N2O3
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.27
• IUPAC Name: 2-[4-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]methyl]phenoxy]-N-ethylethanamine
• SMILES: CCNCCOc1ccc(Cc2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C(C)C)c3c2)cc1
• InChI: InChI=1S/C30H36N2O3/c1-6-31-15-16-35-24-11-7-21(8-12-24)17-22-9-13-26-25(18-22)29(20(2)3)30(32-26)23-10-14-27(33-4)28(19-23)34-5/h7-14,18-20,31-32H,6,15-17H2,1-5H3
• InChIKey: RQUZZZYJEJIAEY-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 55.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
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 2-[4-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]methyl]phenoxy]-N-ethylethanamine?

The IUPAC name of 2-[4-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]methyl]phenoxy]-N-ethylethanamine (CID 160702689) is 2-[4-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]methyl]phenoxy]-N-ethylethanamine.

What is the SMILES notation for 2-[4-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]methyl]phenoxy]-N-ethylethanamine?

The canonical SMILES for 2-[4-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]methyl]phenoxy]-N-ethylethanamine is CCNCCOc1ccc(Cc2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C(C)C)c3c2)cc1.

What is the InChIKey of 2-[4-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]methyl]phenoxy]-N-ethylethanamine?

The InChIKey is RQUZZZYJEJIAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-6-31-15-16-35-24-11-7-21(8-12-24)17-22-9-13-26-25(18-22)29(20(2)3)30(32-26)23-10-14-27(33-4)28(19-23)34-5/h7-14,18-20,31-32H,6,15-17H2,1-5H3.

What are the key properties of 2-[4-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]methyl]phenoxy]-N-ethylethanamine?

2-[4-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]methyl]phenoxy]-N-ethylethanamine has a molecular weight of 472.63 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]methyl]phenoxy]-N-ethylethanamine is sourced from PubChem (CID 160702689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).