methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate

C23H19IN4O5 — CID 135651387

IUPACmethyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)/N=C/c1c(O)n(-c2ccc(I)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H19IN4O5/c1-33-22(31)19(10-13-11-25-18-5-3-2-4-16(13)18)26-12-17-20(29)27-23(32)28(21(17)30)15-8-6-14(24)7-9-15/h2-9,11-12,19,25,30H,10H2,1H3,(H,27,29,32)/b26-12+
InChIKeyWESVAYBNEXRWNE-RPPGKUMJSA-N
MW558.33 g/mol
LogP2.52
Rot. Bonds6

About methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate

methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 135651387) has the molecular formula C23H19IN4O5 and a molecular weight of 558.33 g/mol. Its IUPAC name is methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
PubChem CID135651387
Molecular FormulaC23H19IN4O5
Molecular Weight558.33 g/mol
Exact Mass558.04
IUPAC Namemethyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)/N=C/c1c(O)n(-c2ccc(I)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H19IN4O5/c1-33-22(31)19(10-13-11-25-18-5-3-2-4-16(13)18)26-12-17-20(29)27-23(32)28(21(17)30)15-8-6-14(24)7-9-15/h2-9,11-12,19,25,30H,10H2,1H3,(H,27,29,32)/b26-12+
InChIKeyWESVAYBNEXRWNE-RPPGKUMJSA-N
XLogP2.52
TPSA129.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.33
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 3524524
(2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135937391
methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5160484
methyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5113635
1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
CID 3697230
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 (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate
CID 135957730
methyl 2-[(4-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135505777
1-(3-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
CID 3647891
1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
CID 4639308
1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4555692

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate (CID 135651387) is methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)/N=C/c1c(O)n(-c2ccc(I)cc2)c(=O)[nH]c1=O.
What is the InChIKey of methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is WESVAYBNEXRWNE-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H19IN4O5/c1-33-22(31)19(10-13-11-25-18-5-3-2-4-16(13)18)26-12-17-20(29)27-23(32)28(21(17)30)15-8-6-14(24)7-9-15/h2-9,11-12,19,25,30H,10H2,1H3,(H,27,29,32)/b26-12+.
What are the key properties of methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 558.33 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 135651387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).