(2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid

C23H20N4O6 — CID 135937391

IUPAC(2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1cccc(-n2c(O)c(/C=N/[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)[nH]c2=O)c1
InChIInChI=1S/C23H20N4O6/c1-33-15-6-4-5-14(10-15)27-21(29)17(20(28)26-23(27)32)12-25-19(22(30)31)9-13-11-24-18-8-3-2-7-16(13)18/h2-8,10-12,19,24,29H,9H2,1H3,(H,30,31)(H,26,28,32)/b25-12+/t19-/m0/s1
InChIKeyDCZLCHVEBVQFCT-BPDXMKQKSA-N
MW448.44 g/mol
LogP1.84
Rot. Bonds7

About (2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 135937391) has the molecular formula C23H20N4O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is (2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID135937391
Molecular FormulaC23H20N4O6
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC Name(2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1cccc(-n2c(O)c(/C=N/[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)[nH]c2=O)c1
InChIInChI=1S/C23H20N4O6/c1-33-15-6-4-5-14(10-15)27-21(29)17(20(28)26-23(27)32)12-25-19(22(30)31)9-13-11-24-18-8-3-2-7-16(13)18/h2-8,10-12,19,24,29H,9H2,1H3,(H,30,31)(H,26,28,32)/b25-12+/t19-/m0/s1
InChIKeyDCZLCHVEBVQFCT-BPDXMKQKSA-N
XLogP1.84
TPSA149.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135651387
methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 3524524
1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
CID 4639308
1-(3-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
CID 3647891
6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 171982490
(2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135957728
1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
CID 3697230
2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid
CID 135652602
(2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid
CID 135957733
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-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5160484
2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 174322974

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid (CID 135937391) is (2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid is COc1cccc(-n2c(O)c(/C=N/[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)[nH]c2=O)c1.
What is the InChIKey of (2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is DCZLCHVEBVQFCT-BPDXMKQKSA-N. The full InChI is InChI=1S/C23H20N4O6/c1-33-15-6-4-5-14(10-15)27-21(29)17(20(28)26-23(27)32)12-25-19(22(30)31)9-13-11-24-18-8-3-2-7-16(13)18/h2-8,10-12,19,24,29H,9H2,1H3,(H,30,31)(H,26,28,32)/b25-12+/t19-/m0/s1.
What are the key properties of (2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 448.44 g/mol, XLogP of 1.84, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 135937391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).