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

C25H24N4O6 — CID 3524524

IUPACmethyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
SMILESCCOc1ccc(-n2c(O)c(/C=N/C(Cc3c[nH]c4ccccc34)C(=O)OC)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C25H24N4O6/c1-3-35-17-10-8-16(9-11-17)29-23(31)19(22(30)28-25(29)33)14-27-21(24(32)34-2)12-15-13-26-20-7-5-4-6-18(15)20/h4-11,13-14,21,26,31H,3,12H2,1-2H3,(H,28,30,33)/b27-14+
InChIKeyHOUHGXZKNLCJQH-MZJWZYIUSA-N
MW476.49 g/mol
LogP2.31
Rot. Bonds8

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

methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 3524524) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
PubChem CID3524524
Molecular FormulaC25H24N4O6
Molecular Weight476.49 g/mol
Exact Mass476.17
IUPAC Namemethyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
SMILESCCOc1ccc(-n2c(O)c(/C=N/C(Cc3c[nH]c4ccccc34)C(=O)OC)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C25H24N4O6/c1-3-35-17-10-8-16(9-11-17)29-23(31)19(22(30)28-25(29)33)14-27-21(24(32)34-2)12-15-13-26-20-7-5-4-6-18(15)20/h4-11,13-14,21,26,31H,3,12H2,1-2H3,(H,28,30,33)/b27-14+
InChIKeyHOUHGXZKNLCJQH-MZJWZYIUSA-N
XLogP2.31
TPSA138.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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
(2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135937391
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
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 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5113635
methyl (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate
CID 135957730
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
N-[(E)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 135469735
methyl 2-[(4-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135505777

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate (CID 3524524) is methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate is CCOc1ccc(-n2c(O)c(/C=N/C(Cc3c[nH]c4ccccc34)C(=O)OC)c(=O)[nH]c2=O)cc1.
What is the InChIKey of methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is HOUHGXZKNLCJQH-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-3-35-17-10-8-16(9-11-17)29-23(31)19(22(30)28-25(29)33)14-27-21(24(32)34-2)12-15-13-26-20-7-5-4-6-18(15)20/h4-11,13-14,21,26,31H,3,12H2,1-2H3,(H,28,30,33)/b27-14+.
What are the key properties of methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 476.49 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 3524524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).