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

C30H22ClN3O4 — CID 126402849

IUPAC[2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)c2[nH]c3ccccc3c2-c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H22ClN3O4/c1-37-26-17-19(11-16-25(26)38-30(36)21-12-14-22(31)15-13-21)18-32-34-29(35)28-27(20-7-3-2-4-8-20)23-9-5-6-10-24(23)33-28/h2-18,33H,1H3,(H,34,35)
InChIKeySLESRMRPBHOVOK-UHFFFAOYSA-N
MW523.98 g/mol
LogP6.48
Rot. Bonds7

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

[2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 126402849) has the molecular formula C30H22ClN3O4 and a molecular weight of 523.98 g/mol. Its IUPAC name is [2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID126402849
Molecular FormulaC30H22ClN3O4
Molecular Weight523.98 g/mol
Exact Mass523.13
IUPAC Name[2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)c2[nH]c3ccccc3c2-c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H22ClN3O4/c1-37-26-17-19(11-16-25(26)38-30(36)21-12-14-22(31)15-13-21)18-32-34-29(35)28-27(20-7-3-2-4-8-20)23-9-5-6-10-24(23)33-28/h2-18,33H,1H3,(H,34,35)
InChIKeySLESRMRPBHOVOK-UHFFFAOYSA-N
XLogP6.48
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.98
LogP ≤ 56.48
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'}

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Related Compounds

[2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 126401311
[2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126402058
[2-methoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126402300
[2-methoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126403190
[4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate
CID 126402833
[4-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 126401619
[2-ethoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126402297
[4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126402677
[4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 126402556
[4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate
CID 126402094
[4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126401598
[2-methoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126402260

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 126402849) is [2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is COc1cc(C=NNC(=O)c2[nH]c3ccccc3c2-c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is SLESRMRPBHOVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN3O4/c1-37-26-17-19(11-16-25(26)38-30(36)21-12-14-22(31)15-13-21)18-32-34-29(35)28-27(20-7-3-2-4-8-20)23-9-5-6-10-24(23)33-28/h2-18,33H,1H3,(H,34,35).
What are the key properties of [2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 523.98 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126402849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).