[3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate

C19H20N2O3 — CID 170218830

IUPAC[3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
SMILESCNCCc1c[nH]c2cccc(OC(=O)c3ccc(OC)cc3)c12
InChIInChI=1S/C19H20N2O3/c1-20-11-10-14-12-21-16-4-3-5-17(18(14)16)24-19(22)13-6-8-15(23-2)9-7-13/h3-9,12,20-21H,10-11H2,1-2H3
InChIKeyGBTUIKPLKYFVHP-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.16
Rot. Bonds6

About [3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate

[3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate (PubChem CID 170218830) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is [3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
PubChem CID170218830
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name[3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
SMILESCNCCc1c[nH]c2cccc(OC(=O)c3ccc(OC)cc3)c12
InChIInChI=1S/C19H20N2O3/c1-20-11-10-14-12-21-16-4-3-5-17(18(14)16)24-19(22)13-6-8-15(23-2)9-7-13/h3-9,12,20-21H,10-11H2,1-2H3
InChIKeyGBTUIKPLKYFVHP-UHFFFAOYSA-N
XLogP3.16
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate?
The IUPAC name of [3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate (CID 170218830) is [3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate.
What is the SMILES notation for [3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate?
The canonical SMILES for [3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate is CNCCc1c[nH]c2cccc(OC(=O)c3ccc(OC)cc3)c12.
What is the InChIKey of [3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate?
The InChIKey is GBTUIKPLKYFVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-20-11-10-14-12-21-16-4-3-5-17(18(14)16)24-19(22)13-6-8-15(23-2)9-7-13/h3-9,12,20-21H,10-11H2,1-2H3.
What are the key properties of [3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate?
[3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate has a molecular weight of 324.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate is sourced from PubChem (CID 170218830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).