methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate

C20H19N3O5 — CID 78779969

IUPACmethyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O5/c1-28-20(25)18(11-14-12-21-17-5-3-2-4-16(14)17)22-19(24)10-13-6-8-15(9-7-13)23(26)27/h2-9,12,18,21H,10-11H2,1H3,(H,22,24)
InChIKeyUXTKZSPMIUFSLO-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.52
Rot. Bonds7

About methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate

methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate (PubChem CID 78779969) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
PubChem CID78779969
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Namemethyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O5/c1-28-20(25)18(11-14-12-21-17-5-3-2-4-16(14)17)22-19(24)10-13-6-8-15(9-7-13)23(26)27/h2-9,12,18,21H,10-11H2,1H3,(H,22,24)
InChIKeyUXTKZSPMIUFSLO-UHFFFAOYSA-N
XLogP2.52
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]propanoate
CID 163707610
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 2-[(2-tert-butylsulfanylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 78779848
benzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate
CID 6734308
[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8914802
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
methyl (2R)-3-(1H-indol-3-yl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]propanoate
CID 55940416
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
(4-nitrophenyl)methyl 3-(1H-indol-3-yl)-2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]propanoate
CID 23881908
methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 41409441

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate?
The IUPAC name of methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate (CID 78779969) is methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate?
The InChIKey is UXTKZSPMIUFSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-28-20(25)18(11-14-12-21-17-5-3-2-4-16(14)17)22-19(24)10-13-6-8-15(9-7-13)23(26)27/h2-9,12,18,21H,10-11H2,1H3,(H,22,24).
What are the key properties of methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate?
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate has a molecular weight of 381.39 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate is sourced from PubChem (CID 78779969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).