methyl 1-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C29H25N3O5 — CID 4640734

About methyl 1-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl 1-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 4640734) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is methyl 1-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 4640734
• Molecular Formula: C29H25N3O5
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.18
• IUPAC Name: methyl 1-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: COC(=O)C1(Cc2c[nH]c3ccccc23)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21
• InChI: InChI=1S/C29H25N3O5/c1-37-28(36)29(15-18-16-30-22-10-6-5-9-21(18)22)24-23(25(31-29)17-11-13-20(33)14-12-17)26(34)32(27(24)35)19-7-3-2-4-8-19/h2-14,16,23-25,30-31,33H,15H2,1H3
• InChIKey: CVAIQAJBYYBPHS-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 111.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of methyl 1-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 4640734) is methyl 1-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

What is the SMILES notation for methyl 1-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The canonical SMILES for methyl 1-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C1(Cc2c[nH]c3ccccc23)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21.

What is the InChIKey of methyl 1-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The InChIKey is CVAIQAJBYYBPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5/c1-37-28(36)29(15-18-16-30-22-10-6-5-9-21(18)22)24-23(25(31-29)17-11-13-20(33)14-12-17)26(34)32(27(24)35)19-7-3-2-4-8-19/h2-14,16,23-25,30-31,33H,15H2,1H3.

What are the key properties of methyl 1-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

methyl 1-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 495.54 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 4640734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).