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]-1,3-thiazole-2-carboxylic acid

C33H33Cl2N5O4S — CID 118406973

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]-1,3-thiazole-2-carboxylic acid

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]-1,3-thiazole-2-carboxylic acid (PubChem CID 118406973) has the molecular formula C33H33Cl2N5O4S and a molecular weight of 666.63 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]-1,3-thiazole-2-carboxylic acid.

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]-1,3-thiazole-2-carboxylic acid
• PubChem CID: 118406973
• Molecular Formula: C33H33Cl2N5O4S
• Molecular Weight: 666.63 g/mol
• Exact Mass: 665.16
• 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]-1,3-thiazole-2-carboxylic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2csc(C(=O)O)n2)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C33H33Cl2N5O4S/c1-17-14-21(15-18(2)28(17)35)44-13-6-8-22-23-9-10-24(34)27(26-19(3)37-38(5)20(26)4)29(23)40-12-7-11-39(32(41)30(22)40)25-16-45-31(36-25)33(42)43/h9-10,14-16H,6-8,11-13H2,1-5H3,(H,42,43)
• InChIKey: TVASRXYSLIJVEW-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 102.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.63
LogP ≤ 5	7.80
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'}

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]-1,3-thiazole-2-carboxylic acid?

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]-1,3-thiazole-2-carboxylic acid (CID 118406973) 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]-1,3-thiazole-2-carboxylic acid.

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]-1,3-thiazole-2-carboxylic acid?

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]-1,3-thiazole-2-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2csc(C(=O)O)n2)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]-1,3-thiazole-2-carboxylic acid?

The InChIKey is TVASRXYSLIJVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N5O4S/c1-17-14-21(15-18(2)28(17)35)44-13-6-8-22-23-9-10-24(34)27(26-19(3)37-38(5)20(26)4)29(23)40-12-7-11-39(32(41)30(22)40)25-16-45-31(36-25)33(42)43/h9-10,14-16H,6-8,11-13H2,1-5H3,(H,42,43).

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]-1,3-thiazole-2-carboxylic acid?

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]-1,3-thiazole-2-carboxylic acid has a molecular weight of 666.63 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 118406973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).