[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C31H17Br2ClN4O5 — CID 126400376

About [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126400376) has the molecular formula C31H17Br2ClN4O5 and a molecular weight of 720.76 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 126400376
• Molecular Formula: C31H17Br2ClN4O5
• Molecular Weight: 720.76 g/mol
• Exact Mass: 717.93
• IUPAC Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: N#Cc1cccc2c(-c3ccccc3Cl)c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccc4c(c3)OCO4)[nH]c12
• InChI: InChI=1S/C31H17Br2ClN4O5/c32-19-10-18(29(22(33)12-19)43-31(40)16-8-9-24-25(11-16)42-15-41-24)14-36-38-30(39)28-26(20-5-1-2-7-23(20)34)21-6-3-4-17(13-35)27(21)37-28/h1-12,14,37H,15H2,(H,38,39)
• InChIKey: SFMYFOXYTZXDFK-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 125.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.76
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126400376) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is N#Cc1cccc2c(-c3ccccc3Cl)c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccc4c(c3)OCO4)[nH]c12.

What is the InChIKey of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is SFMYFOXYTZXDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17Br2ClN4O5/c32-19-10-18(29(22(33)12-19)43-31(40)16-8-9-24-25(11-16)42-15-41-24)14-36-38-30(39)28-26(20-5-1-2-7-23(20)34)21-6-3-4-17(13-35)27(21)37-28/h1-12,14,37H,15H2,(H,38,39).

What are the key properties of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 720.76 g/mol, XLogP of 7.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-cyano-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126400376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).