[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate

C30H40N2O4 — CID 167476953

About [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate (PubChem CID 167476953) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate.

Molecular Properties

• Compound Name: [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate
• PubChem CID: 167476953
• Molecular Formula: C30H40N2O4
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.30
• IUPAC Name: [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate
• SMILES: Cc1cc(C)c(C(C)(C)CC(=O)Oc2cccc3[nH]cc(CCN(C)C)c23)c(OC(=O)C(C)(C)C)c1
• InChI: InChI=1S/C30H40N2O4/c1-19-15-20(2)27(24(16-19)36-28(34)29(3,4)5)30(6,7)17-25(33)35-23-12-10-11-22-26(23)21(18-31-22)13-14-32(8)9/h10-12,15-16,18,31H,13-14,17H2,1-9H3
• InChIKey: FEBCGURSJDQSHQ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 71.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate?

The IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate (CID 167476953) is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate.

What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate?

The canonical SMILES for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate is Cc1cc(C)c(C(C)(C)CC(=O)Oc2cccc3[nH]cc(CCN(C)C)c23)c(OC(=O)C(C)(C)C)c1.

What is the InChIKey of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate?

The InChIKey is FEBCGURSJDQSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-19-15-20(2)27(24(16-19)36-28(34)29(3,4)5)30(6,7)17-25(33)35-23-12-10-11-22-26(23)21(18-31-22)13-14-32(8)9/h10-12,15-16,18,31H,13-14,17H2,1-9H3.

What are the key properties of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate?

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate has a molecular weight of 492.66 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate is sourced from PubChem (CID 167476953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).