ethyl 2-ethoxy-3-[4-(3-indol-1-ylpropylamino)phenyl]propanoate

C24H30N2O3 — CID 11211583

IUPACethyl 2-ethoxy-3-[4-(3-indol-1-ylpropylamino)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(NCCCn2ccc3ccccc32)cc1)OCC
InChIInChI=1S/C24H30N2O3/c1-3-28-23(24(27)29-4-2)18-19-10-12-21(13-11-19)25-15-7-16-26-17-14-20-8-5-6-9-22(20)26/h5-6,8-14,17,23,25H,3-4,7,15-16,18H2,1-2H3
InChIKeyQXJRANRAFDDOSV-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.65
Rot. Bonds11

About ethyl 2-ethoxy-3-[4-(3-indol-1-ylpropylamino)phenyl]propanoate

ethyl 2-ethoxy-3-[4-(3-indol-1-ylpropylamino)phenyl]propanoate (PubChem CID 11211583) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-(3-indol-1-ylpropylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-(3-indol-1-ylpropylamino)phenyl]propanoate
PubChem CID11211583
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Nameethyl 2-ethoxy-3-[4-(3-indol-1-ylpropylamino)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(NCCCn2ccc3ccccc32)cc1)OCC
InChIInChI=1S/C24H30N2O3/c1-3-28-23(24(27)29-4-2)18-19-10-12-21(13-11-19)25-15-7-16-26-17-14-20-8-5-6-9-22(20)26/h5-6,8-14,17,23,25H,3-4,7,15-16,18H2,1-2H3
InChIKeyQXJRANRAFDDOSV-UHFFFAOYSA-N
XLogP4.65
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 2-ethoxy-3-[4-(3-indol-1-ylpropylamino)phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-(3-indol-1-ylpropylamino)phenyl]propanoate (CID 11211583) is ethyl 2-ethoxy-3-[4-(3-indol-1-ylpropylamino)phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-(3-indol-1-ylpropylamino)phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-(3-indol-1-ylpropylamino)phenyl]propanoate is CCOC(=O)C(Cc1ccc(NCCCn2ccc3ccccc32)cc1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[4-(3-indol-1-ylpropylamino)phenyl]propanoate?
The InChIKey is QXJRANRAFDDOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-3-28-23(24(27)29-4-2)18-19-10-12-21(13-11-19)25-15-7-16-26-17-14-20-8-5-6-9-22(20)26/h5-6,8-14,17,23,25H,3-4,7,15-16,18H2,1-2H3.
What are the key properties of ethyl 2-ethoxy-3-[4-(3-indol-1-ylpropylamino)phenyl]propanoate?
ethyl 2-ethoxy-3-[4-(3-indol-1-ylpropylamino)phenyl]propanoate has a molecular weight of 394.52 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[4-(3-indol-1-ylpropylamino)phenyl]propanoate is sourced from PubChem (CID 11211583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).