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

C34H33BrCl2N4O4 — CID 118394887

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

3-bromo-5-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 118394887) has the molecular formula C34H33BrCl2N4O4 and a molecular weight of 712.47 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-indole-2-carbonyl]amino]methyl]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-indole-2-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 118394887
• Molecular Formula: C34H33BrCl2N4O4
• Molecular Weight: 712.47 g/mol
• Exact Mass: 710.11
• IUPAC Name: 3-bromo-5-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid
• SMILES: Cc1cc(OCCCc2c(C(=O)NCc3cc(Br)cc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
• InChI: InChI=1S/C34H33BrCl2N4O4/c1-17-11-24(12-18(2)30(17)37)45-10-6-7-25-26-8-9-27(36)29(28-19(3)40-41(5)20(28)4)31(26)39-32(25)33(42)38-16-21-13-22(34(43)44)15-23(35)14-21/h8-9,11-15,39H,6-7,10,16H2,1-5H3,(H,38,42)(H,43,44)
• InChIKey: FJAQFLRYNRBVAY-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 109.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.47
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 3-bromo-5-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]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-indole-2-carbonyl]amino]methyl]benzoic acid (CID 118394887) is 3-bromo-5-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]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-indole-2-carbonyl]amino]methyl]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-indole-2-carbonyl]amino]methyl]benzoic acid is Cc1cc(OCCCc2c(C(=O)NCc3cc(Br)cc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)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-indole-2-carbonyl]amino]methyl]benzoic acid?

The InChIKey is FJAQFLRYNRBVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BrCl2N4O4/c1-17-11-24(12-18(2)30(17)37)45-10-6-7-25-26-8-9-27(36)29(28-19(3)40-41(5)20(28)4)31(26)39-32(25)33(42)38-16-21-13-22(34(43)44)15-23(35)14-21/h8-9,11-15,39H,6-7,10,16H2,1-5H3,(H,38,42)(H,43,44).

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-indole-2-carbonyl]amino]methyl]benzoic acid?

3-bromo-5-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 712.47 g/mol, XLogP of 8.51, 10 rotatable bonds, 3 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-indole-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 118394887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).