4-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenoxy]butyl N-benzylcarbamate

C37H38N4O4 — CID 69369514

About 4-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenoxy]butyl N-benzylcarbamate

4-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenoxy]butyl N-benzylcarbamate (PubChem CID 69369514) has the molecular formula C37H38N4O4 and a molecular weight of 602.74 g/mol. Its IUPAC name is 4-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenoxy]butyl N-benzylcarbamate.

Molecular Properties

• Compound Name: 4-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenoxy]butyl N-benzylcarbamate
• PubChem CID: 69369514
• Molecular Formula: C37H38N4O4
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.29
• IUPAC Name: 4-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenoxy]butyl N-benzylcarbamate
• SMILES: C[C@H]1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(OCCCCOC(=O)NCc3ccccc3)c2)c2ccccc2N1
• InChI: InChI=1S/C37H38N4O4/c1-26-18-20-41(34-12-6-5-11-33(34)40-26)36(42)30-13-15-31(28-14-16-32-29(23-28)17-19-38-32)35(24-30)44-21-7-8-22-45-37(43)39-25-27-9-3-2-4-10-27/h2-6,9-17,19,23-24,26,38,40H,7-8,18,20-22,25H2,1H3,(H,39,43)/t26-/m0/s1
• InChIKey: XJGMLMLOFBUTNU-SANMLTNESA-N
• XLogP: 7.77
• TPSA: 95.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenoxy]butyl N-benzylcarbamate?

The IUPAC name of 4-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenoxy]butyl N-benzylcarbamate (CID 69369514) is 4-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenoxy]butyl N-benzylcarbamate.

What is the SMILES notation for 4-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenoxy]butyl N-benzylcarbamate?

The canonical SMILES for 4-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenoxy]butyl N-benzylcarbamate is C[C@H]1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(OCCCCOC(=O)NCc3ccccc3)c2)c2ccccc2N1.

What is the InChIKey of 4-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenoxy]butyl N-benzylcarbamate?

The InChIKey is XJGMLMLOFBUTNU-SANMLTNESA-N. The full InChI is InChI=1S/C37H38N4O4/c1-26-18-20-41(34-12-6-5-11-33(34)40-26)36(42)30-13-15-31(28-14-16-32-29(23-28)17-19-38-32)35(24-30)44-21-7-8-22-45-37(43)39-25-27-9-3-2-4-10-27/h2-6,9-17,19,23-24,26,38,40H,7-8,18,20-22,25H2,1H3,(H,39,43)/t26-/m0/s1.

What are the key properties of 4-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenoxy]butyl N-benzylcarbamate?

4-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenoxy]butyl N-benzylcarbamate has a molecular weight of 602.74 g/mol, XLogP of 7.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenoxy]butyl N-benzylcarbamate is sourced from PubChem (CID 69369514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).