[4-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate

C31H24ClN3O4 — CID 126401369

IUPAC[4-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
SMILESCCOc1cc(C=NNC(=O)c2[nH]c3c(Cl)cccc3c2-c2ccccc2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C31H24ClN3O4/c1-2-38-26-18-20(16-17-25(26)39-31(37)22-12-7-4-8-13-22)19-33-35-30(36)29-27(21-10-5-3-6-11-21)23-14-9-15-24(32)28(23)34-29/h3-19,34H,2H2,1H3,(H,35,36)
InChIKeyBPZKMWAUCKXHAJ-UHFFFAOYSA-N
MW538.00 g/mol
LogP6.87
Rot. Bonds8

About [4-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate

[4-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate (PubChem CID 126401369) has the molecular formula C31H24ClN3O4 and a molecular weight of 538.00 g/mol. Its IUPAC name is [4-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
PubChem CID126401369
Molecular FormulaC31H24ClN3O4
Molecular Weight538.00 g/mol
Exact Mass537.15
IUPAC Name[4-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
SMILESCCOc1cc(C=NNC(=O)c2[nH]c3c(Cl)cccc3c2-c2ccccc2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C31H24ClN3O4/c1-2-38-26-18-20(16-17-25(26)39-31(37)22-12-7-4-8-13-22)19-33-35-30(36)29-27(21-10-5-3-6-11-21)23-14-9-15-24(32)28(23)34-29/h3-19,34H,2H2,1H3,(H,35,36)
InChIKeyBPZKMWAUCKXHAJ-UHFFFAOYSA-N
XLogP6.87
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.00
LogP ≤ 56.87
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

[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate
CID 126400776
[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
CID 126401999
[2-ethoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126403464
[4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-diethoxybenzoate
CID 126402331
[2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126402533
[2-ethoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126401835
[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-(trifluoromethyl)benzoate
CID 126400647
[4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 126402389
[2-ethoxy-4-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126401843
[2-ethoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
CID 126401016
[4-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126402299
[4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate
CID 126403171

Frequently Asked Questions

What is the IUPAC name of [4-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
The IUPAC name of [4-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate (CID 126401369) is [4-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate.
What is the SMILES notation for [4-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
The canonical SMILES for [4-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(Cl)cccc3c2-c2ccccc2)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
The InChIKey is BPZKMWAUCKXHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN3O4/c1-2-38-26-18-20(16-17-25(26)39-31(37)22-12-7-4-8-13-22)19-33-35-30(36)29-27(21-10-5-3-6-11-21)23-14-9-15-24(32)28(23)34-29/h3-19,34H,2H2,1H3,(H,35,36).
What are the key properties of [4-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
[4-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate has a molecular weight of 538.00 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate is sourced from PubChem (CID 126401369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).