(10Z)-11-cyclohexyl-10-ethylidene-N-(1-methylimidazol-4-yl)sulfonyl-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide

C27H33N5O3S — CID 143523516

About (10Z)-11-cyclohexyl-10-ethylidene-N-(1-methylimidazol-4-yl)sulfonyl-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide

(10Z)-11-cyclohexyl-10-ethylidene-N-(1-methylimidazol-4-yl)sulfonyl-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide (PubChem CID 143523516) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is (10Z)-11-cyclohexyl-10-ethylidene-N-(1-methylimidazol-4-yl)sulfonyl-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: (10Z)-11-cyclohexyl-10-ethylidene-N-(1-methylimidazol-4-yl)sulfonyl-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide
• PubChem CID: 143523516
• Molecular Formula: C27H33N5O3S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.23
• IUPAC Name: (10Z)-11-cyclohexyl-10-ethylidene-N-(1-methylimidazol-4-yl)sulfonyl-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide
• SMILES: C/C=C1C(=N\C)\CCCn2c\1c(C1CCCCC1)c1ccc(C(=O)NS(=O)(=O)c3cn(C)cn3)cc12
• InChI: InChI=1S/C27H33N5O3S/c1-4-20-22(28-2)11-8-14-32-23-15-19(27(33)30-36(34,35)24-16-31(3)17-29-24)12-13-21(23)25(26(20)32)18-9-6-5-7-10-18/h4,12-13,15-18H,5-11,14H2,1-3H3,(H,30,33)/b20-4+,28-22+
• InChIKey: YPZRLHLYHKQULK-MATXCMTASA-N
• XLogP: 4.81
• TPSA: 98.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10Z)-11-cyclohexyl-10-ethylidene-N-(1-methylimidazol-4-yl)sulfonyl-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide?

The IUPAC name of (10Z)-11-cyclohexyl-10-ethylidene-N-(1-methylimidazol-4-yl)sulfonyl-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide (CID 143523516) is (10Z)-11-cyclohexyl-10-ethylidene-N-(1-methylimidazol-4-yl)sulfonyl-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide.

What is the SMILES notation for (10Z)-11-cyclohexyl-10-ethylidene-N-(1-methylimidazol-4-yl)sulfonyl-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide?

The canonical SMILES for (10Z)-11-cyclohexyl-10-ethylidene-N-(1-methylimidazol-4-yl)sulfonyl-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide is C/C=C1C(=N\C)\CCCn2c\1c(C1CCCCC1)c1ccc(C(=O)NS(=O)(=O)c3cn(C)cn3)cc12.

What is the InChIKey of (10Z)-11-cyclohexyl-10-ethylidene-N-(1-methylimidazol-4-yl)sulfonyl-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide?

The InChIKey is YPZRLHLYHKQULK-MATXCMTASA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-4-20-22(28-2)11-8-14-32-23-15-19(27(33)30-36(34,35)24-16-31(3)17-29-24)12-13-21(23)25(26(20)32)18-9-6-5-7-10-18/h4,12-13,15-18H,5-11,14H2,1-3H3,(H,30,33)/b20-4+,28-22+.

What are the key properties of (10Z)-11-cyclohexyl-10-ethylidene-N-(1-methylimidazol-4-yl)sulfonyl-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide?

(10Z)-11-cyclohexyl-10-ethylidene-N-(1-methylimidazol-4-yl)sulfonyl-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide has a molecular weight of 507.66 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z)-11-cyclohexyl-10-ethylidene-N-(1-methylimidazol-4-yl)sulfonyl-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 143523516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).