methyl 4-[(E)-[(5-chloro-1H-indole-2-carbonyl)hydrazinylidene]methyl]benzoate

C18H14ClN3O3 — CID 134612397

IUPACmethyl 4-[(E)-[(5-chloro-1H-indole-2-carbonyl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIInChI=1S/C18H14ClN3O3/c1-25-18(24)12-4-2-11(3-5-12)10-20-22-17(23)16-9-13-8-14(19)6-7-15(13)21-16/h2-10,21H,1H3,(H,22,23)/b20-10+
InChIKeyAHYUWSWETIQCSR-KEBDBYFISA-N
MW355.78 g/mol
LogP3.37
Rot. Bonds4

About methyl 4-[(E)-[(5-chloro-1H-indole-2-carbonyl)hydrazinylidene]methyl]benzoate

methyl 4-[(E)-[(5-chloro-1H-indole-2-carbonyl)hydrazinylidene]methyl]benzoate (PubChem CID 134612397) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is methyl 4-[(E)-[(5-chloro-1H-indole-2-carbonyl)hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[(5-chloro-1H-indole-2-carbonyl)hydrazinylidene]methyl]benzoate
PubChem CID134612397
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Namemethyl 4-[(E)-[(5-chloro-1H-indole-2-carbonyl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIInChI=1S/C18H14ClN3O3/c1-25-18(24)12-4-2-11(3-5-12)10-20-22-17(23)16-9-13-8-14(19)6-7-15(13)21-16/h2-10,21H,1H3,(H,22,23)/b20-10+
InChIKeyAHYUWSWETIQCSR-KEBDBYFISA-N
XLogP3.37
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.37
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'}

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Related Compounds

ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate
CID 737953
(E)-N'-(4-Chlorobenzylidene)-1H-indole-2-carbohydrazide (27)
CID 9689210
(E)-5-chloro-N'-(4-fluorobenzylidene)-1H-indole-2-carbohydrazide (28)
CID 51362241
(E)-N'-(2,4-dichlorobenzylidene)-5-chloro-1H-indole-2-carbohydrazide (35)
CID 134612412
(2S)-[(5-chloro-1H-indole-2-carbonyl)-amino]-3-phenyl-propionic acid methyl ester
CID 10546217
(E)-5-chloro-N'-(2-fluorobenzylidene)-1H-indole-2-carbohydrazide (29)
CID 134612407
(E)-5-chloro-N'-(3-fluorobenzylidene)-1H-indole-2-carbohydrazide (30)
CID 134612408
(E)-5-chloro-N'-(3-chlorobenzylidene)-1H-indole-2-carbohydrazide (31)
CID 134612409
5-chloro-3-methyl-N'-[(E)-phenylmethylidene]-1H-indole-2-carbohydrazide
CID 6878076
5-chloro-N'-[(E)-(4-chlorophenyl)methylidene]-3-methyl-1H-indole-2-carbohydrazide
CID 6878229
4-[(1R)-1-[(5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
CID 155518761
(E)-5-chloro-N'-(2-chlorobenzylidene)-1H-indole-2-carbohydrazide (7)
CID 13414684

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[(5-chloro-1H-indole-2-carbonyl)hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[(5-chloro-1H-indole-2-carbonyl)hydrazinylidene]methyl]benzoate (CID 134612397) is methyl 4-[(E)-[(5-chloro-1H-indole-2-carbonyl)hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[(5-chloro-1H-indole-2-carbonyl)hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[(5-chloro-1H-indole-2-carbonyl)hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N/NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1.
What is the InChIKey of methyl 4-[(E)-[(5-chloro-1H-indole-2-carbonyl)hydrazinylidene]methyl]benzoate?
The InChIKey is AHYUWSWETIQCSR-KEBDBYFISA-N. The full InChI is InChI=1S/C18H14ClN3O3/c1-25-18(24)12-4-2-11(3-5-12)10-20-22-17(23)16-9-13-8-14(19)6-7-15(13)21-16/h2-10,21H,1H3,(H,22,23)/b20-10+.
What are the key properties of methyl 4-[(E)-[(5-chloro-1H-indole-2-carbonyl)hydrazinylidene]methyl]benzoate?
methyl 4-[(E)-[(5-chloro-1H-indole-2-carbonyl)hydrazinylidene]methyl]benzoate has a molecular weight of 355.78 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[(5-chloro-1H-indole-2-carbonyl)hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 134612397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).