ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indole-2-carboxylate

C33H40Cl2N4O4 — CID 118394632

About ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indole-2-carboxylate

ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indole-2-carboxylate (PubChem CID 118394632) has the molecular formula C33H40Cl2N4O4 and a molecular weight of 627.61 g/mol. Its IUPAC name is ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indole-2-carboxylate
• PubChem CID: 118394632
• Molecular Formula: C33H40Cl2N4O4
• Molecular Weight: 627.61 g/mol
• Exact Mass: 626.24
• IUPAC Name: ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2c(-c3c(C)nn(CCN4CCOCC4)c3C)c(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1
• InChI: InChI=1S/C33H40Cl2N4O4/c1-6-42-33(40)32-25(8-7-15-43-24-18-20(2)30(35)21(3)19-24)26-9-10-27(34)29(31(26)36-32)28-22(4)37-39(23(28)5)12-11-38-13-16-41-17-14-38/h9-10,18-19,36H,6-8,11-17H2,1-5H3
• InChIKey: ASGKRHIDIAZPJN-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 81.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.61
LogP ≤ 5	7.09
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indole-2-carboxylate?

The IUPAC name of ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indole-2-carboxylate (CID 118394632) is ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indole-2-carboxylate.

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

The canonical SMILES for ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3c(C)nn(CCN4CCOCC4)c3C)c(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1.

What is the InChIKey of ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indole-2-carboxylate?

The InChIKey is ASGKRHIDIAZPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2N4O4/c1-6-42-33(40)32-25(8-7-15-43-24-18-20(2)30(35)21(3)19-24)26-9-10-27(34)29(31(26)36-32)28-22(4)37-39(23(28)5)12-11-38-13-16-41-17-14-38/h9-10,18-19,36H,6-8,11-17H2,1-5H3.

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

ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indole-2-carboxylate has a molecular weight of 627.61 g/mol, XLogP of 7.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 118394632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).