[2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate

C30H17Br3F3N3O3 — CID 126400547

IUPAC[2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
SMILESO=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(Br)cccc2c1-c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H17Br3F3N3O3/c31-20-13-18(27(23(33)14-20)42-29(41)17-8-4-9-19(12-17)30(34,35)36)15-37-39-28(40)26-24(16-6-2-1-3-7-16)21-10-5-11-22(32)25(21)38-26/h1-15,38H,(H,39,40)
InChIKeyVBHOMDKBWJTZNX-UHFFFAOYSA-N
MW764.19 g/mol
LogP9.12
Rot. Bonds6

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

[2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (PubChem CID 126400547) has the molecular formula C30H17Br3F3N3O3 and a molecular weight of 764.19 g/mol. Its IUPAC name is [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
PubChem CID126400547
Molecular FormulaC30H17Br3F3N3O3
Molecular Weight764.19 g/mol
Exact Mass760.88
IUPAC Name[2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
SMILESO=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(Br)cccc2c1-c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H17Br3F3N3O3/c31-20-13-18(27(23(33)14-20)42-29(41)17-8-4-9-19(12-17)30(34,35)36)15-37-39-28(40)26-24(16-6-2-1-3-7-16)21-10-5-11-22(32)25(21)38-26/h1-15,38H,(H,39,40)
InChIKeyVBHOMDKBWJTZNX-UHFFFAOYSA-N
XLogP9.12
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.19
LogP ≤ 59.12
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-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
CID 126401113
[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-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126400272
[2,4-dibromo-6-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399243
[2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 126399498
[2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126399223
[2,4-dibromo-6-[[(7-ethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126400686
[2,4-dibromo-6-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399690
[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-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
CID 126399344
[2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
CID 126401260

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (CID 126400547) is [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(Br)cccc2c1-c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?
The InChIKey is VBHOMDKBWJTZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17Br3F3N3O3/c31-20-13-18(27(23(33)14-20)42-29(41)17-8-4-9-19(12-17)30(34,35)36)15-37-39-28(40)26-24(16-6-2-1-3-7-16)21-10-5-11-22(32)25(21)38-26/h1-15,38H,(H,39,40).
What are the key properties of [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?
[2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 764.19 g/mol, XLogP of 9.12, 6 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-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 126400547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).