ethyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate

C22H22N2O5 — CID 14541514

IUPACethyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)C(=O)c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C22H22N2O5/c1-3-29-22(27)19(11-14-7-5-4-6-8-14)24-21(26)20(25)17-13-23-18-10-9-15(28-2)12-16(17)18/h4-10,12-13,19,23H,3,11H2,1-2H3,(H,24,26)
InChIKeyBDUSZNONBZSSTB-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.65
Rot. Bonds8

About ethyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate

ethyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate (PubChem CID 14541514) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
PubChem CID14541514
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Nameethyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)C(=O)c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C22H22N2O5/c1-3-29-22(27)19(11-14-7-5-4-6-8-14)24-21(26)20(25)17-13-23-18-10-9-15(28-2)12-16(17)18/h4-10,12-13,19,23H,3,11H2,1-2H3,(H,24,26)
InChIKeyBDUSZNONBZSSTB-UHFFFAOYSA-N
XLogP2.65
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate (CID 14541514) is ethyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)C(=O)c1c[nH]c2ccc(OC)cc12.
What is the InChIKey of ethyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate?
The InChIKey is BDUSZNONBZSSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-3-29-22(27)19(11-14-7-5-4-6-8-14)24-21(26)20(25)17-13-23-18-10-9-15(28-2)12-16(17)18/h4-10,12-13,19,23H,3,11H2,1-2H3,(H,24,26).
What are the key properties of ethyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate?
ethyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate has a molecular weight of 394.43 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 14541514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).