3-[cyclohexyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one

C28H32N6O — CID 72696445

About 3-[cyclohexyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one

3-[cyclohexyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one (PubChem CID 72696445) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 3-[cyclohexyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one.

Molecular Properties

• Compound Name: 3-[cyclohexyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
• PubChem CID: 72696445
• Molecular Formula: C28H32N6O
• Molecular Weight: 468.61 g/mol
• Exact Mass: 468.26
• IUPAC Name: 3-[cyclohexyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one
• SMILES: Cc1cccc(C)c1-n1nnnc1C(C1CCCCC1)N1CCc2c([nH]c3ccccc23)CC1=O
• InChI: InChI=1S/C28H32N6O/c1-18-9-8-10-19(2)26(18)34-28(30-31-32-34)27(20-11-4-3-5-12-20)33-16-15-22-21-13-6-7-14-23(21)29-24(22)17-25(33)35/h6-10,13-14,20,27,29H,3-5,11-12,15-17H2,1-2H3
• InChIKey: NQTKWEVZPLFYTG-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?

The IUPAC name of 3-[cyclohexyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one (CID 72696445) is 3-[cyclohexyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one.

What is the SMILES notation for 3-[cyclohexyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?

The canonical SMILES for 3-[cyclohexyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one is Cc1cccc(C)c1-n1nnnc1C(C1CCCCC1)N1CCc2c([nH]c3ccccc23)CC1=O.

What is the InChIKey of 3-[cyclohexyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?

The InChIKey is NQTKWEVZPLFYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c1-18-9-8-10-19(2)26(18)34-28(30-31-32-34)27(20-11-4-3-5-12-20)33-16-15-22-21-13-6-7-14-23(21)29-24(22)17-25(33)35/h6-10,13-14,20,27,29H,3-5,11-12,15-17H2,1-2H3.

What are the key properties of 3-[cyclohexyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one?

3-[cyclohexyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one has a molecular weight of 468.61 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclohexyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one is sourced from PubChem (CID 72696445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).