4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-3-carbaldehyde

C39H42Cl2N6O3 — CID 145363615

About 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-3-carbaldehyde

4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-3-carbaldehyde (PubChem CID 145363615) has the molecular formula C39H42Cl2N6O3 and a molecular weight of 713.71 g/mol. Its IUPAC name is 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-3-carbaldehyde.

Molecular Properties

• Compound Name: 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-3-carbaldehyde
• PubChem CID: 145363615
• Molecular Formula: C39H42Cl2N6O3
• Molecular Weight: 713.71 g/mol
• Exact Mass: 712.27
• IUPAC Name: 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-3-carbaldehyde
• SMILES: Cc1cc(OCCCc2c(C=O)n([C@H](C)CN(C)c3cccc4c3c(C=O)nn4C)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
• InChI: InChI=1S/C39H42Cl2N6O3/c1-22-17-27(18-23(2)38(22)41)50-16-10-11-28-29-14-15-30(40)36(35-25(4)42-45(7)26(35)5)39(29)47(34(28)21-49)24(3)19-44(6)32-12-9-13-33-37(32)31(20-48)43-46(33)8/h9,12-15,17-18,20-21,24H,10-11,16,19H2,1-8H3/t24-/m1/s1
• InChIKey: LMIJJDPCSCCOBF-XMMPIXPASA-N
• XLogP: 8.80
• TPSA: 87.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.71
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-3-carbaldehyde?

The IUPAC name of 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-3-carbaldehyde (CID 145363615) is 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-3-carbaldehyde.

What is the SMILES notation for 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-3-carbaldehyde?

The canonical SMILES for 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-3-carbaldehyde is Cc1cc(OCCCc2c(C=O)n([C@H](C)CN(C)c3cccc4c3c(C=O)nn4C)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.

What is the InChIKey of 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-3-carbaldehyde?

The InChIKey is LMIJJDPCSCCOBF-XMMPIXPASA-N. The full InChI is InChI=1S/C39H42Cl2N6O3/c1-22-17-27(18-23(2)38(22)41)50-16-10-11-28-29-14-15-30(40)36(35-25(4)42-45(7)26(35)5)39(29)47(34(28)21-49)24(3)19-44(6)32-12-9-13-33-37(32)31(20-48)43-46(33)8/h9,12-15,17-18,20-21,24H,10-11,16,19H2,1-8H3/t24-/m1/s1.

What are the key properties of 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-3-carbaldehyde?

4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-3-carbaldehyde has a molecular weight of 713.71 g/mol, XLogP of 8.80, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-3-carbaldehyde is sourced from PubChem (CID 145363615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).