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

C22H22N2O5 — CID 14541515

IUPACethyl (2S)-2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](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)/t19-/m0/s1
InChIKeyBDUSZNONBZSSTB-IBGZPJMESA-N
MW394.43 g/mol
LogP2.65
Rot. Bonds8

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

ethyl (2S)-2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate (PubChem CID 14541515) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
PubChem CID14541515
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Nameethyl (2S)-2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](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)/t19-/m0/s1
InChIKeyBDUSZNONBZSSTB-IBGZPJMESA-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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Related Compounds

ethyl (2R)-2-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
CID 14541510
ethyl (2R)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
CID 14541507
N-benzyl-2-(5-methoxy-1H-indol-3-yl)-2-oxoacetamide
CID 113208378
N-(2-ethylphenyl)-2-(5-methoxy-1H-indol-3-yl)-2-oxoacetamide
CID 113208450
2-(5-methoxy-1H-indol-3-yl)-N-(2-methylphenyl)-2-oxoacetamide
CID 113208438
ethyl (2S)-2-[[(2R)-2-fluoro-2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 102029792
N-(2,6-diethylphenyl)-2-(5-methoxy-1H-indol-3-yl)-2-oxoacetamide
CID 113208457
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
2-(5-methoxy-1H-indol-3-yl)-2-oxoacetamide
CID 44719462
2-(5-methoxy-1H-indol-3-yl)-N-(3-methylbutyl)-2-oxoacetamide
CID 113208428
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl 2-[2-(3-methoxyphenyl)ethoxycarbonylamino]-3-phenylpropanoate
CID 6736819

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate (CID 14541515) is ethyl (2S)-2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)c1c[nH]c2ccc(OC)cc12.
What is the InChIKey of ethyl (2S)-2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate?
The InChIKey is BDUSZNONBZSSTB-IBGZPJMESA-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)/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate?
ethyl (2S)-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 (2S)-2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 14541515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).