[4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate

C31H22BrClFN3O4 — CID 126401513

IUPAC[4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
SMILESCCOc1cc(C=NNC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C31H22BrClFN3O4/c1-2-40-27-15-18(7-14-26(27)41-31(39)19-8-10-20(32)11-9-19)17-35-37-30(38)29-28(22-5-3-4-6-24(22)33)23-16-21(34)12-13-25(23)36-29/h3-17,36H,2H2,1H3,(H,37,38)
InChIKeyDLVJDJHOGZCREA-UHFFFAOYSA-N
MW634.89 g/mol
LogP7.77
Rot. Bonds8

About [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate

[4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate (PubChem CID 126401513) has the molecular formula C31H22BrClFN3O4 and a molecular weight of 634.89 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
PubChem CID126401513
Molecular FormulaC31H22BrClFN3O4
Molecular Weight634.89 g/mol
Exact Mass633.05
IUPAC Name[4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
SMILESCCOc1cc(C=NNC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C31H22BrClFN3O4/c1-2-40-27-15-18(7-14-26(27)41-31(39)19-8-10-20(32)11-9-19)17-35-37-30(38)29-28(22-5-3-4-6-24(22)33)23-16-21(34)12-13-25(23)36-29/h3-17,36H,2H2,1H3,(H,37,38)
InChIKeyDLVJDJHOGZCREA-UHFFFAOYSA-N
XLogP7.77
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.89
LogP ≤ 57.77
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-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
CID 126399443
[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
CID 126401999
[4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate
CID 126401147
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
CID 126399275
[4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate
CID 126402150
[4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126402022
[4-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126402688
[4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126401814
[4-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-acetyloxy-3-methoxybenzoate
CID 126400852
[4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 126403469
[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate
CID 126400776
[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126399253

Frequently Asked Questions

What is the IUPAC name of [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate?
The IUPAC name of [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate (CID 126401513) is [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate?
The canonical SMILES for [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate?
The InChIKey is DLVJDJHOGZCREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22BrClFN3O4/c1-2-40-27-15-18(7-14-26(27)41-31(39)19-8-10-20(32)11-9-19)17-35-37-30(38)29-28(22-5-3-4-6-24(22)33)23-16-21(34)12-13-25(23)36-29/h3-17,36H,2H2,1H3,(H,37,38).
What are the key properties of [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate?
[4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate has a molecular weight of 634.89 g/mol, XLogP of 7.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate is sourced from PubChem (CID 126401513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).