ethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate

C25H24N2O3 — CID 54767996

IUPACethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate
SMILESCCOC(=O)C(N)Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12
InChIInChI=1S/C25H24N2O3/c1-2-29-25(28)23(26)15-19-16-27-24-13-10-18(14-22(19)24)17-8-11-21(12-9-17)30-20-6-4-3-5-7-20/h3-14,16,23,27H,2,15,26H2,1H3
InChIKeyCANWUDJNXMBYLX-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.06
Rot. Bonds7

About ethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate

ethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate (PubChem CID 54767996) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate
PubChem CID54767996
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Nameethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate
SMILESCCOC(=O)C(N)Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12
InChIInChI=1S/C25H24N2O3/c1-2-29-25(28)23(26)15-19-16-27-24-13-10-18(14-22(19)24)17-8-11-21(12-9-17)30-20-6-4-3-5-7-20/h3-14,16,23,27H,2,15,26H2,1H3
InChIKeyCANWUDJNXMBYLX-UHFFFAOYSA-N
XLogP5.06
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate?
The IUPAC name of ethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate (CID 54767996) is ethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate is CCOC(=O)C(N)Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12.
What is the InChIKey of ethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate?
The InChIKey is CANWUDJNXMBYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-2-29-25(28)23(26)15-19-16-27-24-13-10-18(14-22(19)24)17-8-11-21(12-9-17)30-20-6-4-3-5-7-20/h3-14,16,23,27H,2,15,26H2,1H3.
What are the key properties of ethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate?
ethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate has a molecular weight of 400.48 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate is sourced from PubChem (CID 54767996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).