2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate

C25H29N3O6 — CID 90920931

About 2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate

2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate (PubChem CID 90920931) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate
• PubChem CID: 90920931
• Molecular Formula: C25H29N3O6
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.21
• IUPAC Name: 2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCn1c(=O)c(C=C=C2N(CCO)c3ccccc3C2(C)C)c(O)n(C)c1=O
• InChI: InChI=1S/C25H29N3O6/c1-16(2)23(32)34-15-13-28-22(31)17(21(30)26(5)24(28)33)10-11-20-25(3,4)18-8-6-7-9-19(18)27(20)12-14-29/h6-10,29-30H,1,12-15H2,2-5H3
• InChIKey: BBFJQDYTVRZRCA-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 114.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate (CID 90920931) is 2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCn1c(=O)c(C=C=C2N(CCO)c3ccccc3C2(C)C)c(O)n(C)c1=O.

What is the InChIKey of 2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate?

The InChIKey is BBFJQDYTVRZRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-16(2)23(32)34-15-13-28-22(31)17(21(30)26(5)24(28)33)10-11-20-25(3,4)18-8-6-7-9-19(18)27(20)12-14-29/h6-10,29-30H,1,12-15H2,2-5H3.

What are the key properties of 2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate?

2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate has a molecular weight of 467.52 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 90920931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).