4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine

C21H24N2O3 — CID 3605261

IUPAC4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine
SMILESCCOc1ccc2[nH]c(-c3ccc4c(c3)OCO4)c(CCCCN)c2c1
InChIInChI=1S/C21H24N2O3/c1-2-24-15-7-8-18-17(12-15)16(5-3-4-10-22)21(23-18)14-6-9-19-20(11-14)26-13-25-19/h6-9,11-12,23H,2-5,10,13,22H2,1H3
InChIKeyQOAYRRDVUIFCJQ-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.24
Rot. Bonds7

About 4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine

4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine (PubChem CID 3605261) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine
PubChem CID3605261
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine
SMILESCCOc1ccc2[nH]c(-c3ccc4c(c3)OCO4)c(CCCCN)c2c1
InChIInChI=1S/C21H24N2O3/c1-2-24-15-7-8-18-17(12-15)16(5-3-4-10-22)21(23-18)14-6-9-19-20(11-14)26-13-25-19/h6-9,11-12,23H,2-5,10,13,22H2,1H3
InChIKeyQOAYRRDVUIFCJQ-UHFFFAOYSA-N
XLogP4.24
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine (CID 3605261) is 4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine is CCOc1ccc2[nH]c(-c3ccc4c(c3)OCO4)c(CCCCN)c2c1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine?
The InChIKey is QOAYRRDVUIFCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-2-24-15-7-8-18-17(12-15)16(5-3-4-10-22)21(23-18)14-6-9-19-20(11-14)26-13-25-19/h6-9,11-12,23H,2-5,10,13,22H2,1H3.
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine?
4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine has a molecular weight of 352.43 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3605261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).