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

C30H17Br3F3N3O3 — CID 126399415

IUPAC[2,4-dibromo-6-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(C(F)(F)F)cccc2c1-c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C30H17Br3F3N3O3/c31-19-11-9-17(10-12-19)29(41)42-27-18(13-20(32)14-23(27)33)15-37-39-28(40)26-24(16-5-2-1-3-6-16)21-7-4-8-22(25(21)38-26)30(34,35)36/h1-15,38H,(H,39,40)
InChIKeyGXMNPZYTTYLTTF-UHFFFAOYSA-N
MW764.19 g/mol
LogP9.12
Rot. Bonds6

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

[2,4-dibromo-6-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 126399415) has the molecular formula C30H17Br3F3N3O3 and a molecular weight of 764.19 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID126399415
Molecular FormulaC30H17Br3F3N3O3
Molecular Weight764.19 g/mol
Exact Mass760.88
IUPAC Name[2,4-dibromo-6-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(C(F)(F)F)cccc2c1-c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C30H17Br3F3N3O3/c31-19-11-9-17(10-12-19)29(41)42-27-18(13-20(32)14-23(27)33)15-37-39-28(40)26-24(16-5-2-1-3-6-16)21-7-4-8-22(25(21)38-26)30(34,35)36/h1-15,38H,(H,39,40)
InChIKeyGXMNPZYTTYLTTF-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-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
CID 126400547
[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-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-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-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399690
[2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126400988
[4-bromo-2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126399363
[2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126399034
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126401208
[2,4-dibromo-6-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
CID 126400630

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [2,4-dibromo-6-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 126399415) is [2,4-dibromo-6-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [2,4-dibromo-6-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [2,4-dibromo-6-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(C(F)(F)F)cccc2c1-c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [2,4-dibromo-6-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is GXMNPZYTTYLTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17Br3F3N3O3/c31-19-11-9-17(10-12-19)29(41)42-27-18(13-20(32)14-23(27)33)15-37-39-28(40)26-24(16-5-2-1-3-6-16)21-7-4-8-22(25(21)38-26)30(34,35)36/h1-15,38H,(H,39,40).
What are the key properties of [2,4-dibromo-6-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[2,4-dibromo-6-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate 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-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 126399415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).