methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate

C26H27NO3 — CID 86640311

About methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate

methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 86640311) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

• Compound Name: methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
• PubChem CID: 86640311
• Molecular Formula: C26H27NO3
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.20
• IUPAC Name: methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
• SMILES: COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C=O)Cc1ccccc1-3
• InChI: InChI=1S/C26H27NO3/c1-30-26(29)20-11-12-22-23(14-20)27-15-17(16-28)13-19-9-5-6-10-21(19)25(27)24(22)18-7-3-2-4-8-18/h5-6,9-12,14,16-18H,2-4,7-8,13,15H2,1H3
• InChIKey: PEPWPYLFSKXNCW-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 48.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The IUPAC name of methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 86640311) is methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate.

What is the SMILES notation for methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The canonical SMILES for methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C=O)Cc1ccccc1-3.

What is the InChIKey of methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The InChIKey is PEPWPYLFSKXNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-30-26(29)20-11-12-22-23(14-20)27-15-17(16-28)13-19-9-5-6-10-21(19)25(27)24(22)18-7-3-2-4-8-18/h5-6,9-12,14,16-18H,2-4,7-8,13,15H2,1H3.

What are the key properties of methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate?

methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 86640311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).