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

C31H20ClF4N3O4 — CID 126401897

IUPAC[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate
SMILESCOc1cc(C=NNC(=O)c2[nH]c3c(F)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H20ClF4N3O4/c1-42-25-14-17(12-13-24(25)43-30(41)18-6-4-7-19(15-18)31(34,35)36)16-37-39-29(40)28-26(20-8-2-3-10-22(20)32)21-9-5-11-23(33)27(21)38-28/h2-16,38H,1H3,(H,39,40)
InChIKeyIYRFTIDKTIWFGT-UHFFFAOYSA-N
MW609.96 g/mol
LogP7.64
Rot. Bonds7

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

[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate (PubChem CID 126401897) has the molecular formula C31H20ClF4N3O4 and a molecular weight of 609.96 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate
PubChem CID126401897
Molecular FormulaC31H20ClF4N3O4
Molecular Weight609.96 g/mol
Exact Mass609.11
IUPAC Name[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate
SMILESCOc1cc(C=NNC(=O)c2[nH]c3c(F)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H20ClF4N3O4/c1-42-25-14-17(12-13-24(25)43-30(41)18-6-4-7-19(15-18)31(34,35)36)16-37-39-29(40)28-26(20-8-2-3-10-22(20)32)21-9-5-11-23(33)27(21)38-28/h2-16,38H,1H3,(H,39,40)
InChIKeyIYRFTIDKTIWFGT-UHFFFAOYSA-N
XLogP7.64
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.96
LogP ≤ 57.64
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-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126403774
[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-diethoxybenzoate
CID 126402370
[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-(trifluoromethyl)benzoate
CID 126400647
[4-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate
CID 126402991
[4-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 126401431
[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 126401379
[2-[[[3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
CID 126401438
[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126401906
[4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 126401222
[4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 126403512
[4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 126402556

Frequently Asked Questions

What is the IUPAC name of [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate (CID 126401897) is [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate is COc1cc(C=NNC(=O)c2[nH]c3c(F)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate?
The InChIKey is IYRFTIDKTIWFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClF4N3O4/c1-42-25-14-17(12-13-24(25)43-30(41)18-6-4-7-19(15-18)31(34,35)36)16-37-39-29(40)28-26(20-8-2-3-10-22(20)32)21-9-5-11-23(33)27(21)38-28/h2-16,38H,1H3,(H,39,40).
What are the key properties of [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate?
[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 609.96 g/mol, XLogP of 7.64, 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] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 126401897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).