[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate

C31H23ClFN3O4 — CID 126403774

IUPAC[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1cc(C=NNC(=O)c2[nH]c3c(F)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C31H23ClFN3O4/c1-18-10-13-20(14-11-18)31(38)40-25-15-12-19(16-26(25)39-2)17-34-36-30(37)29-27(21-6-3-4-8-23(21)32)22-7-5-9-24(33)28(22)35-29/h3-17,35H,1-2H3,(H,36,37)
InChIKeyYNEFINQEGSTOIN-UHFFFAOYSA-N
MW555.99 g/mol
LogP6.93
Rot. Bonds7

About [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate

[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (PubChem CID 126403774) has the molecular formula C31H23ClFN3O4 and a molecular weight of 555.99 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
PubChem CID126403774
Molecular FormulaC31H23ClFN3O4
Molecular Weight555.99 g/mol
Exact Mass555.14
IUPAC Name[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1cc(C=NNC(=O)c2[nH]c3c(F)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C31H23ClFN3O4/c1-18-10-13-20(14-11-18)31(38)40-25-15-12-19(16-26(25)39-2)17-34-36-30(37)29-27(21-6-3-4-8-23(21)32)22-7-5-9-24(33)28(22)35-29/h3-17,35H,1-2H3,(H,36,37)
InChIKeyYNEFINQEGSTOIN-UHFFFAOYSA-N
XLogP6.93
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.99
LogP ≤ 56.93
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-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 126402797
[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126401906
[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-diethoxybenzoate
CID 126402370
[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate
CID 126401897
[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 126401379
[4-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 126401431
[4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 126403512
[4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 126401222
[4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126402022
[4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 126402556
[4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126403062
[4-bromo-2-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126399458

Frequently Asked Questions

What is the IUPAC name of [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (CID 126403774) is [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate is COc1cc(C=NNC(=O)c2[nH]c3c(F)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
The InChIKey is YNEFINQEGSTOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClFN3O4/c1-18-10-13-20(14-11-18)31(38)40-25-15-12-19(16-26(25)39-2)17-34-36-30(37)29-27(21-6-3-4-8-23(21)32)22-7-5-9-24(33)28(22)35-29/h3-17,35H,1-2H3,(H,36,37).
What are the key properties of [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate has a molecular weight of 555.99 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 126403774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).