6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[3-[(1,7-dimethylindazol-5-yl)-methylamino]propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)indole-2-carbaldehyde

C38H42Cl2N6O2 — CID 145363980

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[3-[(1,7-dimethylindazol-5-yl)-methylamino]propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)indole-2-carbaldehyde

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[3-[(1,7-dimethylindazol-5-yl)-methylamino]propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)indole-2-carbaldehyde (PubChem CID 145363980) has the molecular formula C38H42Cl2N6O2 and a molecular weight of 685.70 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[3-[(1,7-dimethylindazol-5-yl)-methylamino]propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)indole-2-carbaldehyde.

Molecular Properties

• Compound Name: 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[3-[(1,7-dimethylindazol-5-yl)-methylamino]propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)indole-2-carbaldehyde
• PubChem CID: 145363980
• Molecular Formula: C38H42Cl2N6O2
• Molecular Weight: 685.70 g/mol
• Exact Mass: 684.27
• IUPAC Name: 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[3-[(1,7-dimethylindazol-5-yl)-methylamino]propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)indole-2-carbaldehyde
• SMILES: Cc1cc(OCCCc2c(C=O)n(CCCN(C)c3cc(C)c4c(cnn4C)c3)c3c(-c4c(C)n[nH]c4C)c(Cl)ccc23)cc(C)c1Cl
• InChI: InChI=1S/C38H42Cl2N6O2/c1-22-17-29(18-23(2)36(22)40)48-15-8-10-30-31-11-12-32(39)35(34-25(4)42-43-26(34)5)38(31)46(33(30)21-47)14-9-13-44(6)28-16-24(3)37-27(19-28)20-41-45(37)7/h11-12,16-21H,8-10,13-15H2,1-7H3,(H,42,43)
• InChIKey: VOXDAFIXCROYCC-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 80.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.70
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[3-[(1,7-dimethylindazol-5-yl)-methylamino]propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)indole-2-carbaldehyde?

The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[3-[(1,7-dimethylindazol-5-yl)-methylamino]propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)indole-2-carbaldehyde (CID 145363980) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[3-[(1,7-dimethylindazol-5-yl)-methylamino]propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)indole-2-carbaldehyde.

What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[3-[(1,7-dimethylindazol-5-yl)-methylamino]propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)indole-2-carbaldehyde?

The canonical SMILES for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[3-[(1,7-dimethylindazol-5-yl)-methylamino]propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)indole-2-carbaldehyde is Cc1cc(OCCCc2c(C=O)n(CCCN(C)c3cc(C)c4c(cnn4C)c3)c3c(-c4c(C)n[nH]c4C)c(Cl)ccc23)cc(C)c1Cl.

What is the InChIKey of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[3-[(1,7-dimethylindazol-5-yl)-methylamino]propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)indole-2-carbaldehyde?

The InChIKey is VOXDAFIXCROYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Cl2N6O2/c1-22-17-29(18-23(2)36(22)40)48-15-8-10-30-31-11-12-32(39)35(34-25(4)42-43-26(34)5)38(31)46(33(30)21-47)14-9-13-44(6)28-16-24(3)37-27(19-28)20-41-45(37)7/h11-12,16-21H,8-10,13-15H2,1-7H3,(H,42,43).

What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[3-[(1,7-dimethylindazol-5-yl)-methylamino]propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)indole-2-carbaldehyde?

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[3-[(1,7-dimethylindazol-5-yl)-methylamino]propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)indole-2-carbaldehyde has a molecular weight of 685.70 g/mol, XLogP of 9.12, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[3-[(1,7-dimethylindazol-5-yl)-methylamino]propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)indole-2-carbaldehyde is sourced from PubChem (CID 145363980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).