(5R)-5-[2-[3-(ethyliminomethyl)-1H-indol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C26H23N5O4 — CID 136646863

About (5R)-5-[2-[3-(ethyliminomethyl)-1H-indol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-[3-(ethyliminomethyl)-1H-indol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 136646863) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is (5R)-5-[2-[3-(ethyliminomethyl)-1H-indol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-[3-(ethyliminomethyl)-1H-indol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 136646863
• Molecular Formula: C26H23N5O4
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.18
• IUPAC Name: (5R)-5-[2-[3-(ethyliminomethyl)-1H-indol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: CC/N=C/c1c[nH]c2cc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)ccc12
• InChI: InChI=1S/C26H23N5O4/c1-3-27-12-18-13-28-22-10-16(4-7-20(18)22)8-9-26(24(33)29-25(34)30-26)15-31-14-17-5-6-19(35-2)11-21(17)23(31)32/h4-7,10-13,28H,3,14-15H2,1-2H3,(H2,29,30,33,34)/b27-12+/t26-/m1/s1
• InChIKey: LZDCXPKOTUHDGG-NYNBUFQQSA-N
• XLogP: 2.20
• TPSA: 115.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[3-(ethyliminomethyl)-1H-indol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-[3-(ethyliminomethyl)-1H-indol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 136646863) is (5R)-5-[2-[3-(ethyliminomethyl)-1H-indol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-[3-(ethyliminomethyl)-1H-indol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-[3-(ethyliminomethyl)-1H-indol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CC/N=C/c1c[nH]c2cc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)ccc12.

What is the InChIKey of (5R)-5-[2-[3-(ethyliminomethyl)-1H-indol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is LZDCXPKOTUHDGG-NYNBUFQQSA-N. The full InChI is InChI=1S/C26H23N5O4/c1-3-27-12-18-13-28-22-10-16(4-7-20(18)22)8-9-26(24(33)29-25(34)30-26)15-31-14-17-5-6-19(35-2)11-21(17)23(31)32/h4-7,10-13,28H,3,14-15H2,1-2H3,(H2,29,30,33,34)/b27-12+/t26-/m1/s1.

What are the key properties of (5R)-5-[2-[3-(ethyliminomethyl)-1H-indol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

(5R)-5-[2-[3-(ethyliminomethyl)-1H-indol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 469.50 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-[3-(ethyliminomethyl)-1H-indol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 136646863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).