4-[[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]-N-[4-(pyridin-3-ylmethoxy)phenyl]sulfonylbenzamide

C49H48Cl2N6O6S — CID 118394816

About 4-[[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]-N-[4-(pyridin-3-ylmethoxy)phenyl]sulfonylbenzamide

4-[[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]-N-[4-(pyridin-3-ylmethoxy)phenyl]sulfonylbenzamide (PubChem CID 118394816) has the molecular formula C49H48Cl2N6O6S and a molecular weight of 919.93 g/mol. Its IUPAC name is 4-[[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]-N-[4-(pyridin-3-ylmethoxy)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]-N-[4-(pyridin-3-ylmethoxy)phenyl]sulfonylbenzamide
• PubChem CID: 118394816
• Molecular Formula: C49H48Cl2N6O6S
• Molecular Weight: 919.93 g/mol
• Exact Mass: 918.27
• IUPAC Name: 4-[[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]-N-[4-(pyridin-3-ylmethoxy)phenyl]sulfonylbenzamide
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(Cc2ccc(C(=O)NS(=O)(=O)c4ccc(OCc5cccnc5)cc4)cc2)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C49H48Cl2N6O6S/c1-30-25-38(26-31(2)45(30)51)62-24-7-10-40-41-19-20-42(50)44(43-32(3)53-55(5)33(43)4)46(41)57-23-8-22-56(49(59)47(40)57)28-34-11-13-36(14-12-34)48(58)54-64(60,61)39-17-15-37(16-18-39)63-29-35-9-6-21-52-27-35/h6,9,11-21,25-27H,7-8,10,22-24,28-29H2,1-5H3,(H,54,58)
• InChIKey: BLYURIITOGFNGE-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 137.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.93
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]-N-[4-(pyridin-3-ylmethoxy)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]-N-[4-(pyridin-3-ylmethoxy)phenyl]sulfonylbenzamide (CID 118394816) is 4-[[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]-N-[4-(pyridin-3-ylmethoxy)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]-N-[4-(pyridin-3-ylmethoxy)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]-N-[4-(pyridin-3-ylmethoxy)phenyl]sulfonylbenzamide is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(Cc2ccc(C(=O)NS(=O)(=O)c4ccc(OCc5cccnc5)cc4)cc2)C3=O)cc(C)c1Cl.

What is the InChIKey of 4-[[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]-N-[4-(pyridin-3-ylmethoxy)phenyl]sulfonylbenzamide?

The InChIKey is BLYURIITOGFNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48Cl2N6O6S/c1-30-25-38(26-31(2)45(30)51)62-24-7-10-40-41-19-20-42(50)44(43-32(3)53-55(5)33(43)4)46(41)57-23-8-22-56(49(59)47(40)57)28-34-11-13-36(14-12-34)48(58)54-64(60,61)39-17-15-37(16-18-39)63-29-35-9-6-21-52-27-35/h6,9,11-21,25-27H,7-8,10,22-24,28-29H2,1-5H3,(H,54,58).

What are the key properties of 4-[[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]-N-[4-(pyridin-3-ylmethoxy)phenyl]sulfonylbenzamide?

4-[[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]-N-[4-(pyridin-3-ylmethoxy)phenyl]sulfonylbenzamide has a molecular weight of 919.93 g/mol, XLogP of 9.73, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]-N-[4-(pyridin-3-ylmethoxy)phenyl]sulfonylbenzamide is sourced from PubChem (CID 118394816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).