6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde

C40H43Cl2N3O3 — CID 145363826

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde (PubChem CID 145363826) has the molecular formula C40H43Cl2N3O3 and a molecular weight of 684.71 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde.

Molecular Properties

• Compound Name: 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde
• PubChem CID: 145363826
• Molecular Formula: C40H43Cl2N3O3
• Molecular Weight: 684.71 g/mol
• Exact Mass: 683.27
• IUPAC Name: 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde
• SMILES: Cc1cc(OCCCc2c(C=O)n(CCN(C)c3cn(C)c4c3CCC=C4)c3c(-c4c(C)cc(O)cc4C)c(Cl)ccc23)cc(C)c1Cl
• InChI: InChI=1S/C40H43Cl2N3O3/c1-24-18-28(47)19-25(2)37(24)38-33(41)14-13-31-30(11-9-17-48-29-20-26(3)39(42)27(4)21-29)36(23-46)45(40(31)38)16-15-43(5)35-22-44(6)34-12-8-7-10-32(34)35/h8,12-14,18-23,47H,7,9-11,15-17H2,1-6H3
• InChIKey: LKZMDGHELFAYRH-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 59.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.71
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde?

The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde (CID 145363826) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde.

What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde?

The canonical SMILES for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde is Cc1cc(OCCCc2c(C=O)n(CCN(C)c3cn(C)c4c3CCC=C4)c3c(-c4c(C)cc(O)cc4C)c(Cl)ccc23)cc(C)c1Cl.

What is the InChIKey of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde?

The InChIKey is LKZMDGHELFAYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43Cl2N3O3/c1-24-18-28(47)19-25(2)37(24)38-33(41)14-13-31-30(11-9-17-48-29-20-26(3)39(42)27(4)21-29)36(23-46)45(40(31)38)16-15-43(5)35-22-44(6)34-12-8-7-10-32(34)35/h8,12-14,18-23,47H,7,9-11,15-17H2,1-6H3.

What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde?

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde has a molecular weight of 684.71 g/mol, XLogP of 9.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde is sourced from PubChem (CID 145363826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).