[4-bromo-2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate

C33H26BrN3O6 — CID 126399246

IUPAC[4-bromo-2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3ccc(C)cc3c2-c2ccccc2)ccc1OC(C)=O
InChIInChI=1S/C33H26BrN3O6/c1-19-9-12-26-25(15-19)30(21-7-5-4-6-8-21)31(36-26)32(39)37-35-18-23-16-24(34)11-14-27(23)43-33(40)22-10-13-28(42-20(2)38)29(17-22)41-3/h4-18,36H,1-3H3,(H,37,39)
InChIKeyDVXMCTCAECTTCR-UHFFFAOYSA-N
MW640.49 g/mol
LogP6.82
Rot. Bonds8

About [4-bromo-2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate

[4-bromo-2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (PubChem CID 126399246) has the molecular formula C33H26BrN3O6 and a molecular weight of 640.49 g/mol. Its IUPAC name is [4-bromo-2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
PubChem CID126399246
Molecular FormulaC33H26BrN3O6
Molecular Weight640.49 g/mol
Exact Mass639.10
IUPAC Name[4-bromo-2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3ccc(C)cc3c2-c2ccccc2)ccc1OC(C)=O
InChIInChI=1S/C33H26BrN3O6/c1-19-9-12-26-25(15-19)30(21-7-5-4-6-8-21)31(36-26)32(39)37-35-18-23-16-24(34)11-14-27(23)43-33(40)22-10-13-28(42-20(2)38)29(17-22)41-3/h4-18,36H,1-3H3,(H,37,39)
InChIKeyDVXMCTCAECTTCR-UHFFFAOYSA-N
XLogP6.82
TPSA119.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.49
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
CID 126399048
[4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate
CID 126402094
[4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126400359
[4-bromo-2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126399933
[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-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126399944
[4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate
CID 126402833
[4-bromo-2-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
CID 126400826
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126401641
[2-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
CID 126401904
[2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
CID 126402245

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?
The IUPAC name of [4-bromo-2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (CID 126399246) is [4-bromo-2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.
What is the SMILES notation for [4-bromo-2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?
The canonical SMILES for [4-bromo-2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is COc1cc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3ccc(C)cc3c2-c2ccccc2)ccc1OC(C)=O.
What is the InChIKey of [4-bromo-2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?
The InChIKey is DVXMCTCAECTTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrN3O6/c1-19-9-12-26-25(15-19)30(21-7-5-4-6-8-21)31(36-26)32(39)37-35-18-23-16-24(34)11-14-27(23)43-33(40)22-10-13-28(42-20(2)38)29(17-22)41-3/h4-18,36H,1-3H3,(H,37,39).
What are the key properties of [4-bromo-2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?
[4-bromo-2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate has a molecular weight of 640.49 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 126399246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).