2-(methylamino)-1-[2-[3-[4-[(4-methyl-1H-indol-3-yl)methyl]phenoxy]propyl]-2,9-diazaspiro[5.5]undecan-9-yl]ethanone

C31H42N4O2 — CID 139409459

About 2-(methylamino)-1-[2-[3-[4-[(4-methyl-1H-indol-3-yl)methyl]phenoxy]propyl]-2,9-diazaspiro[5.5]undecan-9-yl]ethanone

2-(methylamino)-1-[2-[3-[4-[(4-methyl-1H-indol-3-yl)methyl]phenoxy]propyl]-2,9-diazaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 139409459) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is 2-(methylamino)-1-[2-[3-[4-[(4-methyl-1H-indol-3-yl)methyl]phenoxy]propyl]-2,9-diazaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

• Compound Name: 2-(methylamino)-1-[2-[3-[4-[(4-methyl-1H-indol-3-yl)methyl]phenoxy]propyl]-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
• PubChem CID: 139409459
• Molecular Formula: C31H42N4O2
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.33
• IUPAC Name: 2-(methylamino)-1-[2-[3-[4-[(4-methyl-1H-indol-3-yl)methyl]phenoxy]propyl]-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
• SMILES: CNCC(=O)N1CCC2(CCCN(CCCOc3ccc(Cc4c[nH]c5cccc(C)c45)cc3)C2)CC1
• InChI: InChI=1S/C31H42N4O2/c1-24-6-3-7-28-30(24)26(21-33-28)20-25-8-10-27(11-9-25)37-19-5-16-34-15-4-12-31(23-34)13-17-35(18-14-31)29(36)22-32-2/h3,6-11,21,32-33H,4-5,12-20,22-23H2,1-2H3
• InChIKey: SHBYKMAIWVZGMH-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[2-[3-[4-[(4-methyl-1H-indol-3-yl)methyl]phenoxy]propyl]-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?

The IUPAC name of 2-(methylamino)-1-[2-[3-[4-[(4-methyl-1H-indol-3-yl)methyl]phenoxy]propyl]-2,9-diazaspiro[5.5]undecan-9-yl]ethanone (CID 139409459) is 2-(methylamino)-1-[2-[3-[4-[(4-methyl-1H-indol-3-yl)methyl]phenoxy]propyl]-2,9-diazaspiro[5.5]undecan-9-yl]ethanone.

What is the SMILES notation for 2-(methylamino)-1-[2-[3-[4-[(4-methyl-1H-indol-3-yl)methyl]phenoxy]propyl]-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?

The canonical SMILES for 2-(methylamino)-1-[2-[3-[4-[(4-methyl-1H-indol-3-yl)methyl]phenoxy]propyl]-2,9-diazaspiro[5.5]undecan-9-yl]ethanone is CNCC(=O)N1CCC2(CCCN(CCCOc3ccc(Cc4c[nH]c5cccc(C)c45)cc3)C2)CC1.

What is the InChIKey of 2-(methylamino)-1-[2-[3-[4-[(4-methyl-1H-indol-3-yl)methyl]phenoxy]propyl]-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?

The InChIKey is SHBYKMAIWVZGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-24-6-3-7-28-30(24)26(21-33-28)20-25-8-10-27(11-9-25)37-19-5-16-34-15-4-12-31(23-34)13-17-35(18-14-31)29(36)22-32-2/h3,6-11,21,32-33H,4-5,12-20,22-23H2,1-2H3.

What are the key properties of 2-(methylamino)-1-[2-[3-[4-[(4-methyl-1H-indol-3-yl)methyl]phenoxy]propyl]-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?

2-(methylamino)-1-[2-[3-[4-[(4-methyl-1H-indol-3-yl)methyl]phenoxy]propyl]-2,9-diazaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 502.70 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)-1-[2-[3-[4-[(4-methyl-1H-indol-3-yl)methyl]phenoxy]propyl]-2,9-diazaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 139409459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).