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-[2-(dimethylamino)ethyl]indazole-6-carbaldehyde

C41H45Cl2N7O3 — CID 170299255

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-[2-(dimethylamino)ethyl]indazole-6-carbaldehyde

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-[2-(dimethylamino)ethyl]indazole-6-carbaldehyde (PubChem CID 170299255) has the molecular formula C41H45Cl2N7O3 and a molecular weight of 754.76 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-[2-(dimethylamino)ethyl]indazole-6-carbaldehyde.

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-[2-(dimethylamino)ethyl]indazole-6-carbaldehyde
• PubChem CID: 170299255
• Molecular Formula: C41H45Cl2N7O3
• Molecular Weight: 754.76 g/mol
• Exact Mass: 753.30
• 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-[2-(dimethylamino)ethyl]indazole-6-carbaldehyde
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C=O)cc4c2cnn4CCN(C)C)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C41H45Cl2N7O3/c1-24-18-29(19-25(2)38(24)43)53-17-8-10-30-31-11-12-33(42)37(36-26(3)45-47(7)27(36)4)39(31)49-14-9-13-48(41(52)40(30)49)34-20-28(23-51)21-35-32(34)22-44-50(35)16-15-46(5)6/h11-12,18-23H,8-10,13-17H2,1-7H3
• InChIKey: JNLNBECEOKFPMQ-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 90.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.76
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-[2-(dimethylamino)ethyl]indazole-6-carbaldehyde?

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-[2-(dimethylamino)ethyl]indazole-6-carbaldehyde (CID 170299255) 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-[2-(dimethylamino)ethyl]indazole-6-carbaldehyde.

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-[2-(dimethylamino)ethyl]indazole-6-carbaldehyde?

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-[2-(dimethylamino)ethyl]indazole-6-carbaldehyde is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C=O)cc4c2cnn4CCN(C)C)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-[2-(dimethylamino)ethyl]indazole-6-carbaldehyde?

The InChIKey is JNLNBECEOKFPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45Cl2N7O3/c1-24-18-29(19-25(2)38(24)43)53-17-8-10-30-31-11-12-33(42)37(36-26(3)45-47(7)27(36)4)39(31)49-14-9-13-48(41(52)40(30)49)34-20-28(23-51)21-35-32(34)22-44-50(35)16-15-46(5)6/h11-12,18-23H,8-10,13-17H2,1-7H3.

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-[2-(dimethylamino)ethyl]indazole-6-carbaldehyde?

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-[2-(dimethylamino)ethyl]indazole-6-carbaldehyde has a molecular weight of 754.76 g/mol, XLogP of 8.37, 11 rotatable bonds, 0 hydrogen bond donors, and 9 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-[2-(dimethylamino)ethyl]indazole-6-carbaldehyde is sourced from PubChem (CID 170299255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).