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

C34H31N3O7 — CID 126402297

IUPAC[2-ethoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCCOc1cc(C=NNC(=O)c2[nH]c3ccccc3c2-c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C34H31N3O7/c1-5-43-27-17-21(15-16-26(27)44-34(39)23-18-28(40-2)32(42-4)29(19-23)41-3)20-35-37-33(38)31-30(22-11-7-6-8-12-22)24-13-9-10-14-25(24)36-31/h6-20,36H,5H2,1-4H3,(H,37,38)
InChIKeyNRQQZHKZQADSFN-UHFFFAOYSA-N
MW593.64 g/mol
LogP6.24
Rot. Bonds11

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

[2-ethoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126402297) has the molecular formula C34H31N3O7 and a molecular weight of 593.64 g/mol. Its IUPAC name is [2-ethoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID126402297
Molecular FormulaC34H31N3O7
Molecular Weight593.64 g/mol
Exact Mass593.22
IUPAC Name[2-ethoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCCOc1cc(C=NNC(=O)c2[nH]c3ccccc3c2-c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C34H31N3O7/c1-5-43-27-17-21(15-16-26(27)44-34(39)23-18-28(40-2)32(42-4)29(19-23)41-3)20-35-37-33(38)31-30(22-11-7-6-8-12-22)24-13-9-10-14-25(24)36-31/h6-20,36H,5H2,1-4H3,(H,37,38)
InChIKeyNRQQZHKZQADSFN-UHFFFAOYSA-N
XLogP6.24
TPSA120.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.64
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[4-[[(5-ethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126402183
[2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126401843
[2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 126401311
[4-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126401900
[2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126402058
[4-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126402299
[2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126402849
[2-ethoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
CID 126400646
[2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
CID 126401035
[2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126402653
[2-methoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126402564
[2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
CID 126402657

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-ethoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126402297) is [2-ethoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-ethoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-ethoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3ccccc3c2-c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [2-ethoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is NRQQZHKZQADSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O7/c1-5-43-27-17-21(15-16-26(27)44-34(39)23-18-28(40-2)32(42-4)29(19-23)41-3)20-35-37-33(38)31-30(22-11-7-6-8-12-22)24-13-9-10-14-25(24)36-31/h6-20,36H,5H2,1-4H3,(H,37,38).
What are the key properties of [2-ethoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
[2-ethoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 593.64 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126402297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).