[2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate

C32H23F3IN3O4 — CID 126400957

IUPAC[2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
SMILESCCOc1cc(C=NNC(=O)c2[nH]c3ccc(I)cc3c2-c2ccccc2)ccc1OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H23F3IN3O4/c1-2-42-27-15-19(11-14-26(27)43-31(41)21-9-6-10-22(16-21)32(33,34)35)18-37-39-30(40)29-28(20-7-4-3-5-8-20)24-17-23(36)12-13-25(24)38-29/h3-18,38H,2H2,1H3,(H,39,40)
InChIKeyPOIMZGGNAQSICI-UHFFFAOYSA-N
MW697.45 g/mol
LogP7.84
Rot. Bonds8

About [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate

[2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (PubChem CID 126400957) has the molecular formula C32H23F3IN3O4 and a molecular weight of 697.45 g/mol. Its IUPAC name is [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
PubChem CID126400957
Molecular FormulaC32H23F3IN3O4
Molecular Weight697.45 g/mol
Exact Mass697.07
IUPAC Name[2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
SMILESCCOc1cc(C=NNC(=O)c2[nH]c3ccc(I)cc3c2-c2ccccc2)ccc1OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H23F3IN3O4/c1-2-42-27-15-19(11-14-26(27)43-31(41)21-9-6-10-22(16-21)32(33,34)35)18-37-39-30(40)29-28(20-7-4-3-5-8-20)24-17-23(36)12-13-25(24)38-29/h3-18,38H,2H2,1H3,(H,39,40)
InChIKeyPOIMZGGNAQSICI-UHFFFAOYSA-N
XLogP7.84
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.45
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate with MolForge

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Related Compounds

[2-ethoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
CID 126401016
[2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126403829
[2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126402455
[2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
CID 126401035
[4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126402677
[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-(trifluoromethyl)benzoate
CID 126400647
[2-ethoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
CID 126400646
[2-ethoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126402297
[2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126402653
[4-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate
CID 126400852
[2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
CID 126403643
[4-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 126401369

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (CID 126400957) is [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is CCOc1cc(C=NNC(=O)c2[nH]c3ccc(I)cc3c2-c2ccccc2)ccc1OC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?
The InChIKey is POIMZGGNAQSICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3IN3O4/c1-2-42-27-15-19(11-14-26(27)43-31(41)21-9-6-10-22(16-21)32(33,34)35)18-37-39-30(40)29-28(20-7-4-3-5-8-20)24-17-23(36)12-13-25(24)38-29/h3-18,38H,2H2,1H3,(H,39,40).
What are the key properties of [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?
[2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 697.45 g/mol, XLogP of 7.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 126400957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).