2-hexyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

C29H33N7O — CID 71558473

About 2-hexyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

2-hexyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 71558473) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is 2-hexyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

• Compound Name: 2-hexyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
• PubChem CID: 71558473
• Molecular Formula: C29H33N7O
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.27
• IUPAC Name: 2-hexyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
• SMILES: CCCCCCC1=NC2(CCCC2)C(=O)N1Cc1cccc2c1ccn2-c1ccccc1-c1nn[nH]n1
• InChI: InChI=1S/C29H33N7O/c1-2-3-4-5-15-26-30-29(17-8-9-18-29)28(37)36(26)20-21-11-10-14-24-22(21)16-19-35(24)25-13-7-6-12-23(25)27-31-33-34-32-27/h6-7,10-14,16,19H,2-5,8-9,15,17-18,20H2,1H3,(H,31,32,33,34)
• InChIKey: QEBWXWAEGCRSQH-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 92.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?

The IUPAC name of 2-hexyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (CID 71558473) is 2-hexyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.

What is the SMILES notation for 2-hexyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?

The canonical SMILES for 2-hexyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is CCCCCCC1=NC2(CCCC2)C(=O)N1Cc1cccc2c1ccn2-c1ccccc1-c1nn[nH]n1.

What is the InChIKey of 2-hexyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?

The InChIKey is QEBWXWAEGCRSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O/c1-2-3-4-5-15-26-30-29(17-8-9-18-29)28(37)36(26)20-21-11-10-14-24-22(21)16-19-35(24)25-13-7-6-12-23(25)27-31-33-34-32-27/h6-7,10-14,16,19H,2-5,8-9,15,17-18,20H2,1H3,(H,31,32,33,34).

What are the key properties of 2-hexyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?

2-hexyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 495.63 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hexyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 71558473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).