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

C29H19ClFN3O3 — CID 126399004

IUPAC[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccccc1C=NNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H19ClFN3O3/c30-21-12-10-19(11-13-21)29(36)37-25-9-5-4-8-20(25)17-32-34-28(35)27-26(18-6-2-1-3-7-18)23-16-22(31)14-15-24(23)33-27/h1-17,33H,(H,34,35)
InChIKeyATKKZGIRBUGXTF-UHFFFAOYSA-N
MW511.94 g/mol
LogP6.61
Rot. Bonds6

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

[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 126399004) has the molecular formula C29H19ClFN3O3 and a molecular weight of 511.94 g/mol. Its IUPAC name is [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID126399004
Molecular FormulaC29H19ClFN3O3
Molecular Weight511.94 g/mol
Exact Mass511.11
IUPAC Name[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccccc1C=NNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H19ClFN3O3/c30-21-12-10-19(11-13-21)29(36)37-25-9-5-4-8-20(25)17-32-34-28(35)27-26(18-6-2-1-3-7-18)23-16-22(31)14-15-24(23)33-27/h1-17,33H,(H,34,35)
InChIKeyATKKZGIRBUGXTF-UHFFFAOYSA-N
XLogP6.61
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.94
LogP ≤ 56.61
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-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399024
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126400367
[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126402627
[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126401638
[2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
CID 126403643
[2-[[[5-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126400604
N-[(4-chlorophenyl)methylideneamino]-5-fluoro-3-phenyl-1H-indole-2-carboxamide
CID 70119737
[2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126401329
[4-bromo-2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 126400185
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126401641
[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

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 126399004) is [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is ATKKZGIRBUGXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClFN3O3/c30-21-12-10-19(11-13-21)29(36)37-25-9-5-4-8-20(25)17-32-34-28(35)27-26(18-6-2-1-3-7-18)23-16-22(31)14-15-24(23)33-27/h1-17,33H,(H,34,35).
What are the key properties of [2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 511.94 g/mol, XLogP of 6.61, 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] 4-chlorobenzoate is sourced from PubChem (CID 126399004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).