methyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate

C19H20N4O5 — CID 3648627

IUPACmethyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate
SMILESCC/C(=N\C(Cc1c[nH]c2ccccc12)C(=O)OC)c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C19H20N4O5/c1-3-12(15-16(24)22-19(27)23-17(15)25)21-14(18(26)28-2)8-10-9-20-13-7-5-4-6-11(10)13/h4-7,9,14,20H,3,8H2,1-2H3,(H3,22,23,24,25,27)/b21-12+
InChIKeyARKHDXVKENAUCH-CIAFOILYSA-N
MW384.39 g/mol
LogP1.23
Rot. Bonds6

About methyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate

methyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 3648627) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is methyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate
PubChem CID3648627
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Namemethyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate
SMILESCC/C(=N\C(Cc1c[nH]c2ccccc12)C(=O)OC)c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C19H20N4O5/c1-3-12(15-16(24)22-19(27)23-17(15)25)21-14(18(26)28-2)8-10-9-20-13-7-5-4-6-11(10)13/h4-7,9,14,20H,3,8H2,1-2H3,(H3,22,23,24,25,27)/b21-12+
InChIKeyARKHDXVKENAUCH-CIAFOILYSA-N
XLogP1.23
TPSA140.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

methyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5113635
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)-2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135896424
methyl 2-[(4-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135505777
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
[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
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5160484
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate (CID 3648627) is methyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate is CC/C(=N\C(Cc1c[nH]c2ccccc12)C(=O)OC)c1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of methyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is ARKHDXVKENAUCH-CIAFOILYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-3-12(15-16(24)22-19(27)23-17(15)25)21-14(18(26)28-2)8-10-9-20-13-7-5-4-6-11(10)13/h4-7,9,14,20H,3,8H2,1-2H3,(H3,22,23,24,25,27)/b21-12+.
What are the key properties of methyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 384.39 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 3648627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).