N-(2-ethenyl-1-methylimidazol-4-yl)-4-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanamide

C27H27N5O3 — CID 170025466

About N-(2-ethenyl-1-methylimidazol-4-yl)-4-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanamide

N-(2-ethenyl-1-methylimidazol-4-yl)-4-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanamide (PubChem CID 170025466) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-(2-ethenyl-1-methylimidazol-4-yl)-4-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanamide.

Molecular Properties

• Compound Name: N-(2-ethenyl-1-methylimidazol-4-yl)-4-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanamide
• PubChem CID: 170025466
• Molecular Formula: C27H27N5O3
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.21
• IUPAC Name: N-(2-ethenyl-1-methylimidazol-4-yl)-4-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanamide
• SMILES: C=Cc1nc(NC(=O)CCCOc2cc3c(cc2C)C(=O)N2c4ccccc4CC2C=N3)cn1C
• InChI: InChI=1S/C27H27N5O3/c1-4-25-29-24(16-31(25)3)30-26(33)10-7-11-35-23-14-21-20(12-17(23)2)27(34)32-19(15-28-21)13-18-8-5-6-9-22(18)32/h4-6,8-9,12,14-16,19H,1,7,10-11,13H2,2-3H3,(H,30,33)
• InChIKey: UOMJIXOEYHAYQO-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 88.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-ethenyl-1-methylimidazol-4-yl)-4-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanamide?

The IUPAC name of N-(2-ethenyl-1-methylimidazol-4-yl)-4-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanamide (CID 170025466) is N-(2-ethenyl-1-methylimidazol-4-yl)-4-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanamide.

What is the SMILES notation for N-(2-ethenyl-1-methylimidazol-4-yl)-4-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanamide?

The canonical SMILES for N-(2-ethenyl-1-methylimidazol-4-yl)-4-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanamide is C=Cc1nc(NC(=O)CCCOc2cc3c(cc2C)C(=O)N2c4ccccc4CC2C=N3)cn1C.

What is the InChIKey of N-(2-ethenyl-1-methylimidazol-4-yl)-4-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanamide?

The InChIKey is UOMJIXOEYHAYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-4-25-29-24(16-31(25)3)30-26(33)10-7-11-35-23-14-21-20(12-17(23)2)27(34)32-19(15-28-21)13-18-8-5-6-9-22(18)32/h4-6,8-9,12,14-16,19H,1,7,10-11,13H2,2-3H3,(H,30,33).

What are the key properties of N-(2-ethenyl-1-methylimidazol-4-yl)-4-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanamide?

N-(2-ethenyl-1-methylimidazol-4-yl)-4-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanamide has a molecular weight of 469.55 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethenyl-1-methylimidazol-4-yl)-4-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanamide is sourced from PubChem (CID 170025466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).