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

C29H17Br2ClIN3O3 — CID 126399789

IUPAC[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(I)cccc2c1-c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C29H17Br2ClIN3O3/c30-18-13-17(27(21(31)14-18)39-29(38)16-7-2-1-3-8-16)15-34-36-28(37)26-24(19-9-4-5-11-22(19)32)20-10-6-12-23(33)25(20)35-26/h1-15,35H,(H,36,37)
InChIKeyLLQBBIIILUIKIJ-UHFFFAOYSA-N
MW777.64 g/mol
LogP8.60
Rot. Bonds6

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

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 126399789) has the molecular formula C29H17Br2ClIN3O3 and a molecular weight of 777.64 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID126399789
Molecular FormulaC29H17Br2ClIN3O3
Molecular Weight777.64 g/mol
Exact Mass774.84
IUPAC Name[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(I)cccc2c1-c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C29H17Br2ClIN3O3/c30-18-13-17(27(21(31)14-18)39-29(38)16-7-2-1-3-8-16)15-34-36-28(37)26-24(19-9-4-5-11-22(19)32)20-10-6-12-23(33)25(20)35-26/h1-15,35H,(H,36,37)
InChIKeyLLQBBIIILUIKIJ-UHFFFAOYSA-N
XLogP8.60
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.64
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126399242
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126400591
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 126400296
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126400593
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126399776
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 126399755
[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-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126398975
[2,4-dibromo-6-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399243
[2,4-dibromo-6-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126400106
[2,4-dibromo-6-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126399331
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126399111

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate (CID 126399789) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate is O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(I)cccc2c1-c1ccccc1Cl)c1ccccc1.
What is the InChIKey of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is LLQBBIIILUIKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Br2ClIN3O3/c30-18-13-17(27(21(31)14-18)39-29(38)16-7-2-1-3-8-16)15-34-36-28(37)26-24(19-9-4-5-11-22(19)32)20-10-6-12-23(33)25(20)35-26/h1-15,35H,(H,36,37).
What are the key properties of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate?
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 777.64 g/mol, XLogP of 8.60, 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-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 126399789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).