3-bromo-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]benzoic acid

C34H32BrCl2N3O4 — CID 160953650

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

3-bromo-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]benzoic acid (PubChem CID 160953650) has the molecular formula C34H32BrCl2N3O4 and a molecular weight of 697.46 g/mol. Its IUPAC name is 3-bromo-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-bromo-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]benzoic acid
• PubChem CID: 160953650
• Molecular Formula: C34H32BrCl2N3O4
• Molecular Weight: 697.46 g/mol
• Exact Mass: 695.10
• IUPAC Name: 3-bromo-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]benzoic acid
• SMILES: Cc1cc(OCCCC2=C(C(=O)Nc3cc(Br)cc(C(=O)O)c3)Cc3c2ccc(Cl)c3-c2c(C)nn(C)c2C)cc(C)c1Cl
• InChI: InChI=1S/C34H32BrCl2N3O4/c1-17-11-24(12-18(2)32(17)37)44-10-6-7-25-26-8-9-29(36)31(30-19(3)39-40(5)20(30)4)27(26)16-28(25)33(41)38-23-14-21(34(42)43)13-22(35)15-23/h8-9,11-15H,6-7,10,16H2,1-5H3,(H,38,41)(H,42,43)
• InChIKey: SWCBIXODGBOUFD-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.46
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-bromo-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]benzoic acid (CID 160953650) is 3-bromo-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 3-bromo-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]benzoic acid is Cc1cc(OCCCC2=C(C(=O)Nc3cc(Br)cc(C(=O)O)c3)Cc3c2ccc(Cl)c3-c2c(C)nn(C)c2C)cc(C)c1Cl.

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

The InChIKey is SWCBIXODGBOUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32BrCl2N3O4/c1-17-11-24(12-18(2)32(17)37)44-10-6-7-25-26-8-9-29(36)31(30-19(3)39-40(5)20(30)4)27(26)16-28(25)33(41)38-23-14-21(34(42)43)13-22(35)15-23/h8-9,11-15H,6-7,10,16H2,1-5H3,(H,38,41)(H,42,43).

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

3-bromo-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]benzoic acid has a molecular weight of 697.46 g/mol, XLogP of 8.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 160953650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).