1-[(10Z)-11-cyclohexyl-10-ethylidene-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indol-3-yl]ethenamine

C24H31N3 — CID 143523410

About 1-[(10Z)-11-cyclohexyl-10-ethylidene-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indol-3-yl]ethenamine

1-[(10Z)-11-cyclohexyl-10-ethylidene-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indol-3-yl]ethenamine (PubChem CID 143523410) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-[(10Z)-11-cyclohexyl-10-ethylidene-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indol-3-yl]ethenamine.

Molecular Properties

• Compound Name: 1-[(10Z)-11-cyclohexyl-10-ethylidene-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indol-3-yl]ethenamine
• PubChem CID: 143523410
• Molecular Formula: C24H31N3
• Molecular Weight: 361.53 g/mol
• Exact Mass: 361.25
• IUPAC Name: 1-[(10Z)-11-cyclohexyl-10-ethylidene-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indol-3-yl]ethenamine
• SMILES: C=C(N)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCC(=N\C)/C3=C\C
• InChI: InChI=1S/C24H31N3/c1-4-19-21(26-3)11-8-14-27-22-15-18(16(2)25)12-13-20(22)23(24(19)27)17-9-6-5-7-10-17/h4,12-13,15,17H,2,5-11,14,25H2,1,3H3/b19-4+,26-21+
• InChIKey: MCMRCYVSLPKODC-MNQDRJEKSA-N
• XLogP: 5.89
• TPSA: 43.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.53
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(10Z)-11-cyclohexyl-10-ethylidene-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indol-3-yl]ethenamine?

The IUPAC name of 1-[(10Z)-11-cyclohexyl-10-ethylidene-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indol-3-yl]ethenamine (CID 143523410) is 1-[(10Z)-11-cyclohexyl-10-ethylidene-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indol-3-yl]ethenamine.

What is the SMILES notation for 1-[(10Z)-11-cyclohexyl-10-ethylidene-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indol-3-yl]ethenamine?

The canonical SMILES for 1-[(10Z)-11-cyclohexyl-10-ethylidene-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indol-3-yl]ethenamine is C=C(N)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCC(=N\C)/C3=C\C.

What is the InChIKey of 1-[(10Z)-11-cyclohexyl-10-ethylidene-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indol-3-yl]ethenamine?

The InChIKey is MCMRCYVSLPKODC-MNQDRJEKSA-N. The full InChI is InChI=1S/C24H31N3/c1-4-19-21(26-3)11-8-14-27-22-15-18(16(2)25)12-13-20(22)23(24(19)27)17-9-6-5-7-10-17/h4,12-13,15,17H,2,5-11,14,25H2,1,3H3/b19-4+,26-21+.

What are the key properties of 1-[(10Z)-11-cyclohexyl-10-ethylidene-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indol-3-yl]ethenamine?

1-[(10Z)-11-cyclohexyl-10-ethylidene-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indol-3-yl]ethenamine has a molecular weight of 361.53 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(10Z)-11-cyclohexyl-10-ethylidene-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indol-3-yl]ethenamine is sourced from PubChem (CID 143523410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).