4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indene-2-carbonyl]amino]benzoic acid

C39H42Cl2N4O5 — CID 147262760

About 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indene-2-carbonyl]amino]benzoic acid

4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indene-2-carbonyl]amino]benzoic acid (PubChem CID 147262760) has the molecular formula C39H42Cl2N4O5 and a molecular weight of 717.69 g/mol. Its IUPAC name is 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indene-2-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indene-2-carbonyl]amino]benzoic acid
• PubChem CID: 147262760
• Molecular Formula: C39H42Cl2N4O5
• Molecular Weight: 717.69 g/mol
• Exact Mass: 716.25
• IUPAC Name: 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indene-2-carbonyl]amino]benzoic acid
• SMILES: Cc1cc(OCCCC2=C(C(=O)Nc3ccc(C(=O)O)cc3)Cc3c2ccc(Cl)c3-c2c(C)nn(CCN3CCOCC3)c2C)cc(C)c1Cl
• InChI: InChI=1S/C39H42Cl2N4O5/c1-23-20-29(21-24(2)37(23)41)50-17-5-6-30-31-11-12-34(40)36(35-25(3)43-45(26(35)4)14-13-44-15-18-49-19-16-44)32(31)22-33(30)38(46)42-28-9-7-27(8-10-28)39(47)48/h7-12,20-21H,5-6,13-19,22H2,1-4H3,(H,42,46)(H,47,48)
• InChIKey: COWRRVQLHWJNIA-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.69
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indene-2-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indene-2-carbonyl]amino]benzoic acid (CID 147262760) is 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indene-2-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indene-2-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indene-2-carbonyl]amino]benzoic acid is Cc1cc(OCCCC2=C(C(=O)Nc3ccc(C(=O)O)cc3)Cc3c2ccc(Cl)c3-c2c(C)nn(CCN3CCOCC3)c2C)cc(C)c1Cl.

What is the InChIKey of 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indene-2-carbonyl]amino]benzoic acid?

The InChIKey is COWRRVQLHWJNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42Cl2N4O5/c1-23-20-29(21-24(2)37(23)41)50-17-5-6-30-31-11-12-34(40)36(35-25(3)43-45(26(35)4)14-13-44-15-18-49-19-16-44)32(31)22-33(30)38(46)42-28-9-7-27(8-10-28)39(47)48/h7-12,20-21H,5-6,13-19,22H2,1-4H3,(H,42,46)(H,47,48).

What are the key properties of 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indene-2-carbonyl]amino]benzoic acid?

4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indene-2-carbonyl]amino]benzoic acid has a molecular weight of 717.69 g/mol, XLogP of 7.93, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indene-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 147262760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).