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

C30H22FN3O3 — CID 126401415

IUPAC[2-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3c(F)cccc3c2-c2ccccc2)cc1
InChIInChI=1S/C30H22FN3O3/c1-19-14-16-21(17-15-19)30(36)37-25-13-6-5-10-22(25)18-32-34-29(35)28-26(20-8-3-2-4-9-20)23-11-7-12-24(31)27(23)33-28/h2-18,33H,1H3,(H,34,35)
InChIKeyCGYJCLRHNIERNK-UHFFFAOYSA-N
MW491.52 g/mol
LogP6.27
Rot. Bonds6

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

[2-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 126401415) has the molecular formula C30H22FN3O3 and a molecular weight of 491.52 g/mol. Its IUPAC name is [2-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID126401415
Molecular FormulaC30H22FN3O3
Molecular Weight491.52 g/mol
Exact Mass491.16
IUPAC Name[2-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3c(F)cccc3c2-c2ccccc2)cc1
InChIInChI=1S/C30H22FN3O3/c1-19-14-16-21(17-15-19)30(36)37-25-13-6-5-10-22(25)18-32-34-29(35)28-26(20-8-3-2-4-9-20)23-11-7-12-24(31)27(23)33-28/h2-18,33H,1H3,(H,34,35)
InChIKeyCGYJCLRHNIERNK-UHFFFAOYSA-N
XLogP6.27
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 126399683
[2-[[(7-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126399766
[2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126402812
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126400367
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126401641
[4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 126402556
[2-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 126402030
[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399004
[4-bromo-2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126399933
[2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 126399669
[4-bromo-2-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126400459
[2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399024

Frequently Asked Questions

What is the IUPAC name of [2-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [2-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 126401415) is [2-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3c(F)cccc3c2-c2ccccc2)cc1.
What is the InChIKey of [2-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is CGYJCLRHNIERNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN3O3/c1-19-14-16-21(17-15-19)30(36)37-25-13-6-5-10-22(25)18-32-34-29(35)28-26(20-8-3-2-4-9-20)23-11-7-12-24(31)27(23)33-28/h2-18,33H,1H3,(H,34,35).
What are the key properties of [2-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[2-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 491.52 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 126401415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).