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

C26H28N2O2 — CID 4309736

IUPAC4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCCOc1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3)c(CCCCN)c2c1
InChIInChI=1S/C26H28N2O2/c1-2-29-21-14-15-25-24(18-21)23(13-6-7-16-27)26(28-25)19-9-8-12-22(17-19)30-20-10-4-3-5-11-20/h3-5,8-12,14-15,17-18,28H,2,6-7,13,16,27H2,1H3
InChIKeyVUCBKTALCWSGGM-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.31
Rot. Bonds9

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

4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4309736) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID4309736
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCCOc1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3)c(CCCCN)c2c1
InChIInChI=1S/C26H28N2O2/c1-2-29-21-14-15-25-24(18-21)23(13-6-7-16-27)26(28-25)19-9-8-12-22(17-19)30-20-10-4-3-5-11-20/h3-5,8-12,14-15,17-18,28H,2,6-7,13,16,27H2,1H3
InChIKeyVUCBKTALCWSGGM-UHFFFAOYSA-N
XLogP6.31
TPSA60.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine (CID 4309736) is 4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine is CCOc1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3)c(CCCCN)c2c1.
What is the InChIKey of 4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is VUCBKTALCWSGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-2-29-21-14-15-25-24(18-21)23(13-6-7-16-27)26(28-25)19-9-8-12-22(17-19)30-20-10-4-3-5-11-20/h3-5,8-12,14-15,17-18,28H,2,6-7,13,16,27H2,1H3.
What are the key properties of 4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine?
4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 400.52 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4309736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).