[4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C30H17Br2Cl2N3O5 — CID 126399335

About [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126399335) has the molecular formula C30H17Br2Cl2N3O5 and a molecular weight of 730.20 g/mol. Its IUPAC name is [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 126399335
• Molecular Formula: C30H17Br2Cl2N3O5
• Molecular Weight: 730.20 g/mol
• Exact Mass: 726.89
• IUPAC Name: [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(Cl)cc(Br)cc2c1-c1ccccc1Cl)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H17Br2Cl2N3O5/c31-17-6-8-23(42-30(39)15-5-7-24-25(10-15)41-14-40-24)16(9-17)13-35-37-29(38)28-26(19-3-1-2-4-21(19)33)20-11-18(32)12-22(34)27(20)36-28/h1-13,36H,14H2,(H,37,38)
• InChIKey: FXCBDQSTQYIBQM-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.20
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126399335) is [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(Cl)cc(Br)cc2c1-c1ccccc1Cl)c1ccc2c(c1)OCO2.

What is the InChIKey of [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is FXCBDQSTQYIBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17Br2Cl2N3O5/c31-17-6-8-23(42-30(39)15-5-7-24-25(10-15)41-14-40-24)16(9-17)13-35-37-29(38)28-26(19-3-1-2-4-21(19)33)20-11-18(32)12-22(34)27(20)36-28/h1-13,36H,14H2,(H,37,38).

What are the key properties of [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

[4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 730.20 g/mol, XLogP of 8.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126399335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).