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

C30H22ClN3O3 — CID 126400367

IUPAC[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCc1ccc2[nH]c(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Cl)cc3)c(-c3ccccc3)c2c1
InChIInChI=1S/C30H22ClN3O3/c1-19-11-16-25-24(17-19)27(20-7-3-2-4-8-20)28(33-25)29(35)34-32-18-22-9-5-6-10-26(22)37-30(36)21-12-14-23(31)15-13-21/h2-18,33H,1H3,(H,34,35)
InChIKeySDROMFCSPWJJLY-UHFFFAOYSA-N
MW507.98 g/mol
LogP6.78
Rot. Bonds6

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

[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 126400367) has the molecular formula C30H22ClN3O3 and a molecular weight of 507.98 g/mol. Its IUPAC name is [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID126400367
Molecular FormulaC30H22ClN3O3
Molecular Weight507.98 g/mol
Exact Mass507.13
IUPAC Name[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCc1ccc2[nH]c(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Cl)cc3)c(-c3ccccc3)c2c1
InChIInChI=1S/C30H22ClN3O3/c1-19-11-16-25-24(17-19)27(20-7-3-2-4-8-20)28(33-25)29(35)34-32-18-22-9-5-6-10-26(22)37-30(36)21-12-14-23(31)15-13-21/h2-18,33H,1H3,(H,34,35)
InChIKeySDROMFCSPWJJLY-UHFFFAOYSA-N
XLogP6.78
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.98
LogP ≤ 56.78
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-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399004
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126401641
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126402435
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126402064
[2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126402812
[2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126401329
[2-[[[5-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126400604
[4-bromo-2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126399944
[2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
CID 126403643
[2-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126401415
[4-bromo-2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126399933

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 126400367) is [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is Cc1ccc2[nH]c(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Cl)cc3)c(-c3ccccc3)c2c1.
What is the InChIKey of [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is SDROMFCSPWJJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN3O3/c1-19-11-16-25-24(17-19)27(20-7-3-2-4-8-20)28(33-25)29(35)34-32-18-22-9-5-6-10-26(22)37-30(36)21-12-14-23(31)15-13-21/h2-18,33H,1H3,(H,34,35).
What are the key properties of [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 507.98 g/mol, XLogP of 6.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126400367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).