[2,4-dibromo-6-[[(7-ethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C31H22Br3N3O3 — CID 126400686

IUPAC[2,4-dibromo-6-[[(7-ethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCCc1cccc2c(-c3ccccc3)c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccc(Br)cc3)[nH]c12
InChIInChI=1S/C31H22Br3N3O3/c1-2-18-9-6-10-24-26(19-7-4-3-5-8-19)28(36-27(18)24)30(38)37-35-17-21-15-23(33)16-25(34)29(21)40-31(39)20-11-13-22(32)14-12-20/h3-17,36H,2H2,1H3,(H,37,38)
InChIKeyWSBJWUJXRBJDJK-UHFFFAOYSA-N
MW724.25 g/mol
LogP8.67
Rot. Bonds7

About [2,4-dibromo-6-[[(7-ethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[2,4-dibromo-6-[[(7-ethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 126400686) has the molecular formula C31H22Br3N3O3 and a molecular weight of 724.25 g/mol. Its IUPAC name is [2,4-dibromo-6-[[(7-ethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[(7-ethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID126400686
Molecular FormulaC31H22Br3N3O3
Molecular Weight724.25 g/mol
Exact Mass720.92
IUPAC Name[2,4-dibromo-6-[[(7-ethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCCc1cccc2c(-c3ccccc3)c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccc(Br)cc3)[nH]c12
InChIInChI=1S/C31H22Br3N3O3/c1-2-18-9-6-10-24-26(19-7-4-3-5-8-19)28(36-27(18)24)30(38)37-35-17-21-15-23(33)16-25(34)29(21)40-31(39)20-11-13-22(32)14-12-20/h3-17,36H,2H2,1H3,(H,37,38)
InChIKeyWSBJWUJXRBJDJK-UHFFFAOYSA-N
XLogP8.67
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.25
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[2,4-dibromo-6-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126399415
[2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126400696
[2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 126399498
[2,4-dibromo-6-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399243
[2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126400272
[2,4-dibromo-6-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399690
[2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126399034
[2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
CID 126400547
[2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126400988
[2,4-dibromo-6-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
CID 126400630
[2,4-dibromo-6-[[(7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126400916
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126399242

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[(7-ethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [2,4-dibromo-6-[[(7-ethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 126400686) is [2,4-dibromo-6-[[(7-ethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [2,4-dibromo-6-[[(7-ethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [2,4-dibromo-6-[[(7-ethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate is CCc1cccc2c(-c3ccccc3)c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccc(Br)cc3)[nH]c12.
What is the InChIKey of [2,4-dibromo-6-[[(7-ethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is WSBJWUJXRBJDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Br3N3O3/c1-2-18-9-6-10-24-26(19-7-4-3-5-8-19)28(36-27(18)24)30(38)37-35-17-21-15-23(33)16-25(34)29(21)40-31(39)20-11-13-22(32)14-12-20/h3-17,36H,2H2,1H3,(H,37,38).
What are the key properties of [2,4-dibromo-6-[[(7-ethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[2,4-dibromo-6-[[(7-ethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 724.25 g/mol, XLogP of 8.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[[(7-ethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 126400686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).