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

C29H18BrCl2N3O3 — CID 126400224

IUPAC[4-bromo-2-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1-c1ccccc1)c1ccccc1
InChIInChI=1S/C29H18BrCl2N3O3/c30-20-11-12-24(38-29(37)18-9-5-2-6-10-18)19(13-20)16-33-35-28(36)27-25(17-7-3-1-4-8-17)26-22(32)14-21(31)15-23(26)34-27/h1-16,34H,(H,35,36)
InChIKeyQPBZMLFXTWPWFF-UHFFFAOYSA-N
MW607.29 g/mol
LogP7.89
Rot. Bonds6

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

[4-bromo-2-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 126400224) has the molecular formula C29H18BrCl2N3O3 and a molecular weight of 607.29 g/mol. Its IUPAC name is [4-bromo-2-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
PubChem CID126400224
Molecular FormulaC29H18BrCl2N3O3
Molecular Weight607.29 g/mol
Exact Mass604.99
IUPAC Name[4-bromo-2-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1-c1ccccc1)c1ccccc1
InChIInChI=1S/C29H18BrCl2N3O3/c30-20-11-12-24(38-29(37)18-9-5-2-6-10-18)19(13-20)16-33-35-28(36)27-25(17-7-3-1-4-8-17)26-22(32)14-21(31)15-23(26)34-27/h1-16,34H,(H,35,36)
InChIKeyQPBZMLFXTWPWFF-UHFFFAOYSA-N
XLogP7.89
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.29
LogP ≤ 57.89
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'}

Analyze [4-bromo-2-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate with MolForge

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Related Compounds

[4-bromo-2-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
CID 126399267
[4-bromo-2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
CID 126399716
[4-bromo-2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126399933
[4-bromo-2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126399944
[4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126399905
[4-bromo-2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126400470
[4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126400359
[4-bromo-2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 126400185
[4-bromo-2-[[[5-(dimethylamino)-3-phenyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 126399831
[4-bromo-2-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126399464
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 126401791

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-bromo-2-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate (CID 126400224) is [4-bromo-2-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-bromo-2-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-bromo-2-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate is O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1-c1ccccc1)c1ccccc1.
What is the InChIKey of [4-bromo-2-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is QPBZMLFXTWPWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18BrCl2N3O3/c30-20-11-12-24(38-29(37)18-9-5-2-6-10-18)19(13-20)16-33-35-28(36)27-25(17-7-3-1-4-8-17)26-22(32)14-21(31)15-23(26)34-27/h1-16,34H,(H,35,36).
What are the key properties of [4-bromo-2-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?
[4-bromo-2-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 607.29 g/mol, XLogP of 7.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 126400224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).