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

C29H16Br3ClIN3O3 — CID 126399242

IUPAC[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(I)cccc2c1-c1ccccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C29H16Br3ClIN3O3/c30-17-10-8-15(9-11-17)29(39)40-27-16(12-18(31)13-21(27)32)14-35-37-28(38)26-24(19-4-1-2-6-22(19)33)20-5-3-7-23(34)25(20)36-26/h1-14,36H,(H,37,38)
InChIKeyDUDZSQHPBYUNLG-UHFFFAOYSA-N
MW856.53 g/mol
LogP9.36
Rot. Bonds6

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

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 126399242) has the molecular formula C29H16Br3ClIN3O3 and a molecular weight of 856.53 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID126399242
Molecular FormulaC29H16Br3ClIN3O3
Molecular Weight856.53 g/mol
Exact Mass852.75
IUPAC Name[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(I)cccc2c1-c1ccccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C29H16Br3ClIN3O3/c30-17-10-8-15(9-11-17)29(39)40-27-16(12-18(31)13-21(27)32)14-35-37-28(38)26-24(19-4-1-2-6-22(19)33)20-5-3-7-23(34)25(20)36-26/h1-14,36H,(H,37,38)
InChIKeyDUDZSQHPBYUNLG-UHFFFAOYSA-N
XLogP9.36
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.53
LogP ≤ 59.36
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-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
[4-bromo-2-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 126399256
[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-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126400106
[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)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126399248

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-bromobenzoate?
The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 126399242) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(I)cccc2c1-c1ccccc1Cl)c1ccc(Br)cc1.
What is the InChIKey of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is DUDZSQHPBYUNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16Br3ClIN3O3/c30-17-10-8-15(9-11-17)29(39)40-27-16(12-18(31)13-21(27)32)14-35-37-28(38)26-24(19-4-1-2-6-22(19)33)20-5-3-7-23(34)25(20)36-26/h1-14,36H,(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-bromobenzoate?
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 856.53 g/mol, XLogP of 9.36, 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-bromobenzoate is sourced from PubChem (CID 126399242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).