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

C30H19Br2ClIN3O3 — CID 126400591

IUPAC[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3c(I)cccc3c2-c2ccccc2Cl)cc1
InChIInChI=1S/C30H19Br2ClIN3O3/c1-16-9-11-17(12-10-16)30(39)40-28-18(13-19(31)14-22(28)32)15-35-37-29(38)27-25(20-5-2-3-7-23(20)33)21-6-4-8-24(34)26(21)36-27/h2-15,36H,1H3,(H,37,38)
InChIKeyVSXCHFCTJVEHSP-UHFFFAOYSA-N
MW791.66 g/mol
LogP8.91
Rot. Bonds6

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

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 126400591) has the molecular formula C30H19Br2ClIN3O3 and a molecular weight of 791.66 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID126400591
Molecular FormulaC30H19Br2ClIN3O3
Molecular Weight791.66 g/mol
Exact Mass788.85
IUPAC Name[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3c(I)cccc3c2-c2ccccc2Cl)cc1
InChIInChI=1S/C30H19Br2ClIN3O3/c1-16-9-11-17(12-10-16)30(39)40-28-18(13-19(31)14-22(28)32)15-35-37-29(38)27-25(20-5-2-3-7-23(20)33)21-6-4-8-24(34)26(21)36-27/h2-15,36H,1H3,(H,37,38)
InChIKeyVSXCHFCTJVEHSP-UHFFFAOYSA-N
XLogP8.91
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.66
LogP ≤ 58.91
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] benzoate
CID 126399789
[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] 2-chlorobenzoate
CID 126400296
[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-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126400593
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126399248
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 126399755
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126399546
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126398975
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126399776
[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)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126399389

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] 4-methylbenzoate?
The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 126400591) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3c(I)cccc3c2-c2ccccc2Cl)cc1.
What is the InChIKey of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is VSXCHFCTJVEHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19Br2ClIN3O3/c1-16-9-11-17(12-10-16)30(39)40-28-18(13-19(31)14-22(28)32)15-35-37-29(38)27-25(20-5-2-3-7-23(20)33)21-6-4-8-24(34)26(21)36-27/h2-15,36H,1H3,(H,37,38).
What are the key properties of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 791.66 g/mol, XLogP of 8.91, 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] 4-methylbenzoate is sourced from PubChem (CID 126400591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).