2-[3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-(1-methyl-1,2,4-triazol-3-yl)-4,5-dihydroindol-1-yl]acetaldehyde

C41H48Cl2N8O2 — CID 145363862

About 2-[3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-(1-methyl-1,2,4-triazol-3-yl)-4,5-dihydroindol-1-yl]acetaldehyde

2-[3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-(1-methyl-1,2,4-triazol-3-yl)-4,5-dihydroindol-1-yl]acetaldehyde (PubChem CID 145363862) has the molecular formula C41H48Cl2N8O2 and a molecular weight of 755.79 g/mol. Its IUPAC name is 2-[3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-(1-methyl-1,2,4-triazol-3-yl)-4,5-dihydroindol-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-(1-methyl-1,2,4-triazol-3-yl)-4,5-dihydroindol-1-yl]acetaldehyde
• PubChem CID: 145363862
• Molecular Formula: C41H48Cl2N8O2
• Molecular Weight: 755.79 g/mol
• Exact Mass: 754.33
• IUPAC Name: 2-[3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-(1-methyl-1,2,4-triazol-3-yl)-4,5-dihydroindol-1-yl]acetaldehyde
• SMILES: CNCCNc1c(/C(=C/c2cn(CC=O)c3c2CC(c2ncn(C)n2)C=C3)CCCOc2cc(C)c(Cl)c(C)c2)ccc(Cl)c1-c1c(C)nn(C)c1C
• InChI: InChI=1S/C41H48Cl2N8O2/c1-25-19-32(20-26(2)39(25)43)53-18-8-9-29(21-31-23-51(16-17-52)36-13-10-30(22-34(31)36)41-46-24-49(6)48-41)33-11-12-35(42)38(40(33)45-15-14-44-5)37-27(3)47-50(7)28(37)4/h10-13,17,19-21,23-24,30,44-45H,8-9,14-16,18,22H2,1-7H3/b29-21+
• InChIKey: RVRJOHGVUKCSOJ-XHLNEMQHSA-N
• XLogP: 8.14
• TPSA: 103.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.79
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 2-[3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-(1-methyl-1,2,4-triazol-3-yl)-4,5-dihydroindol-1-yl]acetaldehyde?

The IUPAC name of 2-[3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-(1-methyl-1,2,4-triazol-3-yl)-4,5-dihydroindol-1-yl]acetaldehyde (CID 145363862) is 2-[3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-(1-methyl-1,2,4-triazol-3-yl)-4,5-dihydroindol-1-yl]acetaldehyde.

What is the SMILES notation for 2-[3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-(1-methyl-1,2,4-triazol-3-yl)-4,5-dihydroindol-1-yl]acetaldehyde?

The canonical SMILES for 2-[3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-(1-methyl-1,2,4-triazol-3-yl)-4,5-dihydroindol-1-yl]acetaldehyde is CNCCNc1c(/C(=C/c2cn(CC=O)c3c2CC(c2ncn(C)n2)C=C3)CCCOc2cc(C)c(Cl)c(C)c2)ccc(Cl)c1-c1c(C)nn(C)c1C.

What is the InChIKey of 2-[3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-(1-methyl-1,2,4-triazol-3-yl)-4,5-dihydroindol-1-yl]acetaldehyde?

The InChIKey is RVRJOHGVUKCSOJ-XHLNEMQHSA-N. The full InChI is InChI=1S/C41H48Cl2N8O2/c1-25-19-32(20-26(2)39(25)43)53-18-8-9-29(21-31-23-51(16-17-52)36-13-10-30(22-34(31)36)41-46-24-49(6)48-41)33-11-12-35(42)38(40(33)45-15-14-44-5)37-27(3)47-50(7)28(37)4/h10-13,17,19-21,23-24,30,44-45H,8-9,14-16,18,22H2,1-7H3/b29-21+.

What are the key properties of 2-[3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-(1-methyl-1,2,4-triazol-3-yl)-4,5-dihydroindol-1-yl]acetaldehyde?

2-[3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-(1-methyl-1,2,4-triazol-3-yl)-4,5-dihydroindol-1-yl]acetaldehyde has a molecular weight of 755.79 g/mol, XLogP of 8.14, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-(1-methyl-1,2,4-triazol-3-yl)-4,5-dihydroindol-1-yl]acetaldehyde is sourced from PubChem (CID 145363862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).