8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C23H22N2O3 — CID 123805016

About 8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 123805016) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 123805016
• Molecular Formula: C23H22N2O3
• Molecular Weight: 374.44 g/mol
• Exact Mass: 374.16
• IUPAC Name: 8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: C=C(C=CC)COc1cc2c(cc1OC)C(=O)N1c3ccccc3CC1C=N2
• InChI: InChI=1S/C23H22N2O3/c1-4-7-15(2)14-28-22-12-19-18(11-21(22)27-3)23(26)25-17(13-24-19)10-16-8-5-6-9-20(16)25/h4-9,11-13,17H,2,10,14H2,1,3H3
• InChIKey: MLKAMWMNKAYBFV-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.44
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The IUPAC name of 8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 123805016) is 8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

What is the SMILES notation for 8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The canonical SMILES for 8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is C=C(C=CC)COc1cc2c(cc1OC)C(=O)N1c3ccccc3CC1C=N2.

What is the InChIKey of 8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The InChIKey is MLKAMWMNKAYBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-4-7-15(2)14-28-22-12-19-18(11-21(22)27-3)23(26)25-17(13-24-19)10-16-8-5-6-9-20(16)25/h4-9,11-13,17H,2,10,14H2,1,3H3.

What are the key properties of 8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 374.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 123805016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).