[4-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate

C30H21ClFN3O4 — CID 126403341

IUPAC[4-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C30H21ClFN3O4/c1-38-26-15-18(11-14-25(26)39-30(37)21-9-5-6-10-23(21)31)17-33-35-29(36)28-27(19-7-3-2-4-8-19)22-16-20(32)12-13-24(22)34-28/h2-17,34H,1H3,(H,35,36)
InChIKeyVXGWVUZRUJNCEV-UHFFFAOYSA-N
MW541.97 g/mol
LogP6.62
Rot. Bonds7

About [4-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate

[4-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate (PubChem CID 126403341) has the molecular formula C30H21ClFN3O4 and a molecular weight of 541.97 g/mol. Its IUPAC name is [4-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
PubChem CID126403341
Molecular FormulaC30H21ClFN3O4
Molecular Weight541.97 g/mol
Exact Mass541.12
IUPAC Name[4-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C30H21ClFN3O4/c1-38-26-15-18(11-14-25(26)39-30(37)21-9-5-6-10-23(21)31)17-33-35-29(36)28-27(19-7-3-2-4-8-19)22-16-20(32)12-13-24(22)34-28/h2-17,34H,1H3,(H,35,36)
InChIKeyVXGWVUZRUJNCEV-UHFFFAOYSA-N
XLogP6.62
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.97
LogP ≤ 56.62
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-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 126401619
[4-bromo-2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 126400185
[4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 126403568
[4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate
CID 126402150
[4-[[[5-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate
CID 126403872
[2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 126401311
[2-methoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126403190
[2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126402849
[4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 126402399
[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126402627
[4-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate
CID 126402833
N-[(4-chlorophenyl)methylideneamino]-5-fluoro-3-phenyl-1H-indole-2-carboxamide
CID 70119737

Frequently Asked Questions

What is the IUPAC name of [4-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The IUPAC name of [4-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate (CID 126403341) is [4-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate is COc1cc(C=NNC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc2)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The InChIKey is VXGWVUZRUJNCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClFN3O4/c1-38-26-15-18(11-14-25(26)39-30(37)21-9-5-6-10-23(21)31)17-33-35-29(36)28-27(19-7-3-2-4-8-19)22-16-20(32)12-13-24(22)34-28/h2-17,34H,1H3,(H,35,36).
What are the key properties of [4-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
[4-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate has a molecular weight of 541.97 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 126403341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).