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

C21H19N3O6 — CID 14541512

IUPACethyl (2S)-2-[[2-(5-nitro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H19N3O6/c1-2-30-21(27)18(10-13-6-4-3-5-7-13)23-20(26)19(25)16-12-22-17-9-8-14(24(28)29)11-15(16)17/h3-9,11-12,18,22H,2,10H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyHYCMHTKQSGQIDR-SFHVURJKSA-N
MW409.40 g/mol
LogP2.55
Rot. Bonds8

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

ethyl (2S)-2-[[2-(5-nitro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate (PubChem CID 14541512) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-(5-nitro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-(5-nitro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
PubChem CID14541512
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Nameethyl (2S)-2-[[2-(5-nitro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H19N3O6/c1-2-30-21(27)18(10-13-6-4-3-5-7-13)23-20(26)19(25)16-12-22-17-9-8-14(24(28)29)11-15(16)17/h3-9,11-12,18,22H,2,10H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyHYCMHTKQSGQIDR-SFHVURJKSA-N
XLogP2.55
TPSA131.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-(5-nitro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[2-(5-nitro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate (CID 14541512) is ethyl (2S)-2-[[2-(5-nitro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-(5-nitro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[2-(5-nitro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of ethyl (2S)-2-[[2-(5-nitro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate?
The InChIKey is HYCMHTKQSGQIDR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-2-30-21(27)18(10-13-6-4-3-5-7-13)23-20(26)19(25)16-12-22-17-9-8-14(24(28)29)11-15(16)17/h3-9,11-12,18,22H,2,10H2,1H3,(H,23,26)/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-(5-nitro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[2-(5-nitro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate has a molecular weight of 409.40 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-(5-nitro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 14541512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).