[4-bromo-2-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate

C31H24BrClN4O3 — CID 126399464

IUPAC[4-bromo-2-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCN(C)c1ccc2[nH]c(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccccc3)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C31H24BrClN4O3/c1-37(2)22-13-14-26-24(17-22)28(23-10-6-7-11-25(23)33)29(35-26)30(38)36-34-18-20-16-21(32)12-15-27(20)40-31(39)19-8-4-3-5-9-19/h3-18,35H,1-2H3,(H,36,38)
InChIKeyHPCRYSRQPDEYGB-UHFFFAOYSA-N
MW615.92 g/mol
LogP7.30
Rot. Bonds7

About [4-bromo-2-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate

[4-bromo-2-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 126399464) has the molecular formula C31H24BrClN4O3 and a molecular weight of 615.92 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID126399464
Molecular FormulaC31H24BrClN4O3
Molecular Weight615.92 g/mol
Exact Mass614.07
IUPAC Name[4-bromo-2-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCN(C)c1ccc2[nH]c(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccccc3)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C31H24BrClN4O3/c1-37(2)22-13-14-26-24(17-22)28(23-10-6-7-11-25(23)33)29(35-26)30(38)36-34-18-20-16-21(32)12-15-27(20)40-31(39)19-8-4-3-5-9-19/h3-18,35H,1-2H3,(H,36,38)
InChIKeyHPCRYSRQPDEYGB-UHFFFAOYSA-N
XLogP7.30
TPSA86.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.92
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[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-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399505
[4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 126400086
[4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 126400252
[4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126399959
[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126399253
[4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126400236
[4-bromo-2-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126400853
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 126400791
[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
CID 126399443
[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126399025
[2-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126400321

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate (CID 126399464) is [4-bromo-2-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-bromo-2-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate is CN(C)c1ccc2[nH]c(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccccc3)c(-c3ccccc3Cl)c2c1.
What is the InChIKey of [4-bromo-2-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is HPCRYSRQPDEYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrClN4O3/c1-37(2)22-13-14-26-24(17-22)28(23-10-6-7-11-25(23)33)29(35-26)30(38)36-34-18-20-16-21(32)12-15-27(20)40-31(39)19-8-4-3-5-9-19/h3-18,35H,1-2H3,(H,36,38).
What are the key properties of [4-bromo-2-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate?
[4-bromo-2-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 615.92 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 126399464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).