methyl (2S)-2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]-3-(1H-indol-3-yl)propanoate

C25H24N4O6 — CID 135896424

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

methyl (2S)-2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 135896424) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is methyl (2S)-2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 135896424
• Molecular Formula: C25H24N4O6
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.17
• IUPAC Name: methyl (2S)-2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]-3-(1H-indol-3-yl)propanoate
• SMILES: COC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C(\C)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C25H24N4O6/c1-14(27-20(24(32)35-3)12-15-13-26-19-7-5-4-6-18(15)19)21-22(30)28-25(33)29(23(21)31)16-8-10-17(34-2)11-9-16/h4-11,13,20,26,31H,12H2,1-3H3,(H,28,30,33)/b27-14+/t20-/m0/s1
• InChIKey: NTDXPYJZAVQOAN-SODVTCOWSA-N
• XLogP: 2.31
• TPSA: 138.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of methyl (2S)-2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]-3-(1H-indol-3-yl)propanoate (CID 135896424) is methyl (2S)-2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for methyl (2S)-2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for methyl (2S)-2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C(\C)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O.

What is the InChIKey of methyl (2S)-2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is NTDXPYJZAVQOAN-SODVTCOWSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-14(27-20(24(32)35-3)12-15-13-26-19-7-5-4-6-18(15)19)21-22(30)28-25(33)29(23(21)31)16-8-10-17(34-2)11-9-16/h4-11,13,20,26,31H,12H2,1-3H3,(H,28,30,33)/b27-14+/t20-/m0/s1.

What are the key properties of methyl (2S)-2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]-3-(1H-indol-3-yl)propanoate?

methyl (2S)-2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 476.49 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 135896424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).