(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C30H28N2O5 — CID 108721549

About (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108721549) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108721549
• Molecular Formula: C30H28N2O5
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.20
• IUPAC Name: (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2cccc(OC(C)C)c2)c1
• InChI: InChI=1S/C30H28N2O5/c1-18(2)37-22-11-7-9-20(15-22)27-26(28(33)24-16-31-25-13-5-4-12-23(24)25)29(34)30(35)32(27)17-19-8-6-10-21(14-19)36-3/h4-16,18,27,31,33H,17H2,1-3H3/b28-26-
• InChIKey: QHSCGUXDJKUZNT-SGEDCAFJSA-N
• XLogP: 5.59
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108721549) is (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3c[nH]c4ccccc34)C2c2cccc(OC(C)C)c2)c1.

What is the InChIKey of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is QHSCGUXDJKUZNT-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-18(2)37-22-11-7-9-20(15-22)27-26(28(33)24-16-31-25-13-5-4-12-23(24)25)29(34)30(35)32(27)17-19-8-6-10-21(14-19)36-3/h4-16,18,27,31,33H,17H2,1-3H3/b28-26-.

What are the key properties of (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 496.56 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108721549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).