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

C28H17ClF3N3O4 — CID 126402440

IUPAC[2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccccc1C=NNC(=O)c1[nH]c2c(C(F)(F)F)cccc2c1-c1ccccc1Cl)c1ccco1
InChIInChI=1S/C28H17ClF3N3O4/c29-20-11-3-2-8-17(20)23-18-9-5-10-19(28(30,31)32)24(18)34-25(23)26(36)35-33-15-16-7-1-4-12-21(16)39-27(37)22-13-6-14-38-22/h1-15,34H,(H,35,36)
InChIKeyPGHXMOAORRFOOP-UHFFFAOYSA-N
MW551.91 g/mol
LogP7.08
Rot. Bonds6

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

[2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 126402440) has the molecular formula C28H17ClF3N3O4 and a molecular weight of 551.91 g/mol. Its IUPAC name is [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID126402440
Molecular FormulaC28H17ClF3N3O4
Molecular Weight551.91 g/mol
Exact Mass551.09
IUPAC Name[2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccccc1C=NNC(=O)c1[nH]c2c(C(F)(F)F)cccc2c1-c1ccccc1Cl)c1ccco1
InChIInChI=1S/C28H17ClF3N3O4/c29-20-11-3-2-8-17(20)23-18-9-5-10-19(28(30,31)32)24(18)34-25(23)26(36)35-33-15-16-7-1-4-12-21(16)39-27(37)22-13-6-14-38-22/h1-15,34H,(H,35,36)
InChIKeyPGHXMOAORRFOOP-UHFFFAOYSA-N
XLogP7.08
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.91
LogP ≤ 57.08
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-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate with MolForge

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Related Compounds

[2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126401597
[2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126403036
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126401208
[2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 126403260
[2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126403494
[2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126402419
[2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126402444
[4-bromo-2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126399363
[2-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 126401286
[2-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126400109
[2-[[[3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
CID 126401438
[2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126399236

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 126402440) is [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2c(C(F)(F)F)cccc2c1-c1ccccc1Cl)c1ccco1.
What is the InChIKey of [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is PGHXMOAORRFOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClF3N3O4/c29-20-11-3-2-8-17(20)23-18-9-5-10-19(28(30,31)32)24(18)34-25(23)26(36)35-33-15-16-7-1-4-12-21(16)39-27(37)22-13-6-14-38-22/h1-15,34H,(H,35,36).
What are the key properties of [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 551.91 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 126402440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).