[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C31H25N3O3 — CID 126401641

IUPAC[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3ccc(C)cc3c2-c2ccccc2)c1
InChIInChI=1S/C31H25N3O3/c1-20-9-8-13-23(17-20)31(36)37-27-14-7-6-12-24(27)19-32-34-30(35)29-28(22-10-4-3-5-11-22)25-18-21(2)15-16-26(25)33-29/h3-19,33H,1-2H3,(H,34,35)
InChIKeyGCKPMUSLAKSXRZ-UHFFFAOYSA-N
MW487.56 g/mol
LogP6.43
Rot. Bonds6

About [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 126401641) has the molecular formula C31H25N3O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID126401641
Molecular FormulaC31H25N3O3
Molecular Weight487.56 g/mol
Exact Mass487.19
IUPAC Name[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3ccc(C)cc3c2-c2ccccc2)c1
InChIInChI=1S/C31H25N3O3/c1-20-9-8-13-23(17-20)31(36)37-27-14-7-6-12-24(27)19-32-34-30(35)29-28(22-10-4-3-5-11-22)25-18-21(2)15-16-26(25)33-29/h3-19,33H,1-2H3,(H,34,35)
InChIKeyGCKPMUSLAKSXRZ-UHFFFAOYSA-N
XLogP6.43
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 56.43
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-[[(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
[4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126400359
[4-bromo-2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126400470
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126402435
[4-bromo-2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126399944
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126402064
[2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399024
[2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
CID 126403643
[2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
CID 126402657
[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399004
[4-bromo-2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
CID 126399246

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 126401641) is [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3ccc(C)cc3c2-c2ccccc2)c1.
What is the InChIKey of [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is GCKPMUSLAKSXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O3/c1-20-9-8-13-23(17-20)31(36)37-27-14-7-6-12-24(27)19-32-34-30(35)29-28(22-10-4-3-5-11-22)25-18-21(2)15-16-26(25)33-29/h3-19,33H,1-2H3,(H,34,35).
What are the key properties of [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 487.56 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 126401641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).