8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C29H36N4O3 — CID 26136539

About 8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26136539) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 26136539
• Molecular Formula: C29H36N4O3
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.28
• IUPAC Name: 8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4cc5ccccc5[nH]4)CC3)C2=O)c1
• InChI: InChI=1S/C29H36N4O3/c1-21(2)11-14-33-28(35)32(19-22-7-6-9-25(17-22)36-3)27(34)29(33)12-15-31(16-13-29)20-24-18-23-8-4-5-10-26(23)30-24/h4-10,17-18,21,30H,11-16,19-20H2,1-3H3
• InChIKey: AZISHKJGMWFSAC-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 68.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26136539) is 8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4cc5ccccc5[nH]4)CC3)C2=O)c1.

What is the InChIKey of 8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is AZISHKJGMWFSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-21(2)11-14-33-28(35)32(19-22-7-6-9-25(17-22)36-3)27(34)29(33)12-15-31(16-13-29)20-24-18-23-8-4-5-10-26(23)30-24/h4-10,17-18,21,30H,11-16,19-20H2,1-3H3.

What are the key properties of 8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 488.63 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26136539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).