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

C32H25BrClN3O4 — CID 126400236

IUPAC[4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCCOc1ccc2[nH]c(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc(C)cc3)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C32H25BrClN3O4/c1-3-40-23-13-14-27-25(17-23)29(24-6-4-5-7-26(24)34)30(36-27)31(38)37-35-18-21-16-22(33)12-15-28(21)41-32(39)20-10-8-19(2)9-11-20/h4-18,36H,3H2,1-2H3,(H,37,38)
InChIKeyQSYCJDGRPMXYBW-UHFFFAOYSA-N
MW630.93 g/mol
LogP7.94
Rot. Bonds8

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

[4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 126400236) has the molecular formula C32H25BrClN3O4 and a molecular weight of 630.93 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID126400236
Molecular FormulaC32H25BrClN3O4
Molecular Weight630.93 g/mol
Exact Mass629.07
IUPAC Name[4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCCOc1ccc2[nH]c(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc(C)cc3)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C32H25BrClN3O4/c1-3-40-23-13-14-27-25(17-23)29(24-6-4-5-7-26(24)34)30(36-27)31(38)37-35-18-21-16-22(33)12-15-28(21)41-32(39)20-10-8-19(2)9-11-20/h4-18,36H,3H2,1-2H3,(H,37,38)
InChIKeyQSYCJDGRPMXYBW-UHFFFAOYSA-N
XLogP7.94
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.93
LogP ≤ 57.94
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-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
CID 126400826
[4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126400506
[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-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
CID 126399443
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126400783
[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)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126399464
[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126399253
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 126400198
[4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate
CID 126401147
[4-bromo-2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
CID 126400380
[4-bromo-2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
CID 126399716

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 126400236) is [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is CCOc1ccc2[nH]c(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc(C)cc3)c(-c3ccccc3Cl)c2c1.
What is the InChIKey of [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is QSYCJDGRPMXYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrClN3O4/c1-3-40-23-13-14-27-25(17-23)29(24-6-4-5-7-26(24)34)30(36-27)31(38)37-35-18-21-16-22(33)12-15-28(21)41-32(39)20-10-8-19(2)9-11-20/h4-18,36H,3H2,1-2H3,(H,37,38).
What are the key properties of [4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 630.93 g/mol, XLogP of 7.94, 8 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-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 126400236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).