[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C29H18Cl2FN3O3 — CID 126402627

IUPAC[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccccc1C=NNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H18Cl2FN3O3/c30-19-10-12-21(23(31)14-19)29(37)38-25-9-5-4-8-18(25)16-33-35-28(36)27-26(17-6-2-1-3-7-17)22-15-20(32)11-13-24(22)34-27/h1-16,34H,(H,35,36)
InChIKeyQIXDBEPRSJWOOM-UHFFFAOYSA-N
MW546.39 g/mol
LogP7.26
Rot. Bonds6

About [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126402627) has the molecular formula C29H18Cl2FN3O3 and a molecular weight of 546.39 g/mol. Its IUPAC name is [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID126402627
Molecular FormulaC29H18Cl2FN3O3
Molecular Weight546.39 g/mol
Exact Mass545.07
IUPAC Name[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccccc1C=NNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H18Cl2FN3O3/c30-19-10-12-21(23(31)14-19)29(37)38-25-9-5-4-8-18(25)16-33-35-28(36)27-26(17-6-2-1-3-7-17)22-15-20(32)11-13-24(22)34-27/h1-16,34H,(H,35,36)
InChIKeyQIXDBEPRSJWOOM-UHFFFAOYSA-N
XLogP7.26
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.39
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126401287
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126402435
[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399004
[4-bromo-2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 126400185
[2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399024
[2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126401329
[2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126402032
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126402064
[2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
CID 126403643
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126400367
[4-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 126403341
N-[(4-chlorophenyl)methylideneamino]-5-fluoro-3-phenyl-1H-indole-2-carboxamide
CID 70119737

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126402627) is [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is QIXDBEPRSJWOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl2FN3O3/c30-19-10-12-21(23(31)14-19)29(37)38-25-9-5-4-8-18(25)16-33-35-28(36)27-26(17-6-2-1-3-7-17)22-15-20(32)11-13-24(22)34-27/h1-16,34H,(H,35,36).
What are the key properties of [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 546.39 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126402627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).