8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-2-[3-(sulfinatocarbamoyl)phenyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole

C36H36Cl2N5O5S- — CID 163549724

About 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-2-[3-(sulfinatocarbamoyl)phenyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole

8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-2-[3-(sulfinatocarbamoyl)phenyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole (PubChem CID 163549724) has the molecular formula C36H36Cl2N5O5S- and a molecular weight of 721.69 g/mol. Its IUPAC name is 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-2-[3-(sulfinatocarbamoyl)phenyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole.

Molecular Properties

• Compound Name: 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-2-[3-(sulfinatocarbamoyl)phenyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole
• PubChem CID: 163549724
• Molecular Formula: C36H36Cl2N5O5S-
• Molecular Weight: 721.69 g/mol
• Exact Mass: 720.18
• IUPAC Name: 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-2-[3-(sulfinatocarbamoyl)phenyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc(C(=O)NS(=O)[O-])c2)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C36H37Cl2N5O5S/c1-20-17-26(18-21(2)32(20)38)48-16-7-11-27-28-12-13-29(37)31(30-22(3)39-41(5)23(30)4)33(28)43-15-8-14-42(36(45)34(27)43)25-10-6-9-24(19-25)35(44)40-49(46)47/h6,9-10,12-13,17-19H,7-8,11,14-16H2,1-5H3,(H,40,44)(H,46,47)/p-1
• InChIKey: JEKBNLCZUZQCNR-UHFFFAOYSA-M
• XLogP: 7.17
• TPSA: 121.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.69
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-2-[3-(sulfinatocarbamoyl)phenyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole (CID 163549724) is 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-2-[3-(sulfinatocarbamoyl)phenyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole.

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

The canonical SMILES for 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-2-[3-(sulfinatocarbamoyl)phenyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc(C(=O)NS(=O)[O-])c2)C3=O)cc(C)c1Cl.

What is the InChIKey of 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-2-[3-(sulfinatocarbamoyl)phenyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole?

The InChIKey is JEKBNLCZUZQCNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H37Cl2N5O5S/c1-20-17-26(18-21(2)32(20)38)48-16-7-11-27-28-12-13-29(37)31(30-22(3)39-41(5)23(30)4)33(28)43-15-8-14-42(36(45)34(27)43)25-10-6-9-24(19-25)35(44)40-49(46)47/h6,9-10,12-13,17-19H,7-8,11,14-16H2,1-5H3,(H,40,44)(H,46,47)/p-1.

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

8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-2-[3-(sulfinatocarbamoyl)phenyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole has a molecular weight of 721.69 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-2-[3-(sulfinatocarbamoyl)phenyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole is sourced from PubChem (CID 163549724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).