methyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate

C21H22N4O5 — CID 7461818

IUPACmethyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate
SMILESC=CCN1C(=O)NC(=O)C(/C(C)=N/[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O
InChIInChI=1S/C21H22N4O5/c1-4-9-25-19(27)17(18(26)24-21(25)29)12(2)23-16(20(28)30-3)10-13-11-22-15-8-6-5-7-14(13)15/h4-8,11,16-17,22H,1,9-10H2,2-3H3,(H,24,26,29)/b23-12+/t16-,17?/m1/s1
InChIKeyKZJMIIJQZDSMOO-HVEYIGAISA-N
MW410.43 g/mol
LogP1.59
Rot. Bonds7

About methyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate

methyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate (PubChem CID 7461818) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate
PubChem CID7461818
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Namemethyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate
SMILESC=CCN1C(=O)NC(=O)C(/C(C)=N/[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O
InChIInChI=1S/C21H22N4O5/c1-4-9-25-19(27)17(18(26)24-21(25)29)12(2)23-16(20(28)30-3)10-13-11-22-15-8-6-5-7-14(13)15/h4-8,11,16-17,22H,1,9-10H2,2-3H3,(H,24,26,29)/b23-12+/t16-,17?/m1/s1
InChIKeyKZJMIIJQZDSMOO-HVEYIGAISA-N
XLogP1.59
TPSA120.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(4-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135505777
(3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one
CID 70834795
methyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate
CID 102183904
methyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate
CID 3648627
methyl (2S)-2-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135912337
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135896424
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
CID 102183905
(2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid
CID 7556703
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate?
The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate (CID 7461818) is methyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate.
What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate?
The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate is C=CCN1C(=O)NC(=O)C(/C(C)=N/[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O.
What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate?
The InChIKey is KZJMIIJQZDSMOO-HVEYIGAISA-N. The full InChI is InChI=1S/C21H22N4O5/c1-4-9-25-19(27)17(18(26)24-21(25)29)12(2)23-16(20(28)30-3)10-13-11-22-15-8-6-5-7-14(13)15/h4-8,11,16-17,22H,1,9-10H2,2-3H3,(H,24,26,29)/b23-12+/t16-,17?/m1/s1.
What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate?
methyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate has a molecular weight of 410.43 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate is sourced from PubChem (CID 7461818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).