[2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C27H17BrClN3O4 — CID 126403036

IUPAC[2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccccc1C=NNC(=O)c1[nH]c2c(Br)cccc2c1-c1ccccc1Cl)c1ccco1
InChIInChI=1S/C27H17BrClN3O4/c28-19-10-5-9-18-23(17-8-2-3-11-20(17)29)25(31-24(18)19)26(33)32-30-15-16-7-1-4-12-21(16)36-27(34)22-13-6-14-35-22/h1-15,31H,(H,32,33)
InChIKeyUABVHGNVANCUPS-UHFFFAOYSA-N
MW562.81 g/mol
LogP6.83
Rot. Bonds6

About [2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 126403036) has the molecular formula C27H17BrClN3O4 and a molecular weight of 562.81 g/mol. Its IUPAC name is [2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID126403036
Molecular FormulaC27H17BrClN3O4
Molecular Weight562.81 g/mol
Exact Mass561.01
IUPAC Name[2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccccc1C=NNC(=O)c1[nH]c2c(Br)cccc2c1-c1ccccc1Cl)c1ccco1
InChIInChI=1S/C27H17BrClN3O4/c28-19-10-5-9-18-23(17-8-2-3-11-20(17)29)25(31-24(18)19)26(33)32-30-15-16-7-1-4-12-21(16)36-27(34)22-13-6-14-35-22/h1-15,31H,(H,32,33)
InChIKeyUABVHGNVANCUPS-UHFFFAOYSA-N
XLogP6.83
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.81
LogP ≤ 56.83
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'}

Analyze [2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate with MolForge

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Related Compounds

[2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126399236
[2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126402440
[2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126402419
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126400593
[2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126402444
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126401208
[2-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126400109
[2-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 126401286
[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126399132
[2-[[[3-(2-chlorophenyl)-7-ethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126402185
[4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126403062
[2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126401597

Frequently Asked Questions

What is the IUPAC name of [2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 126403036) is [2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2c(Br)cccc2c1-c1ccccc1Cl)c1ccco1.
What is the InChIKey of [2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is UABVHGNVANCUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrClN3O4/c28-19-10-5-9-18-23(17-8-2-3-11-20(17)29)25(31-24(18)19)26(33)32-30-15-16-7-1-4-12-21(16)36-27(34)22-13-6-14-35-22/h1-15,31H,(H,32,33).
What are the key properties of [2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 562.81 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 126403036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).