ethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate

C17H20ClN3O3 — CID 155528084

IUPACethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate
SMILESCCCCC(=O)N/N=C/c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C17H20ClN3O3/c1-3-5-6-15(22)21-19-10-13-12-8-7-11(18)9-14(12)20-16(13)17(23)24-4-2/h7-10,20H,3-6H2,1-2H3,(H,21,22)/b19-10+
InChIKeyRAPWSDYQWIIAOM-VXLYETTFSA-N
MW349.82 g/mol
LogP3.64
Rot. Bonds7

About ethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate

ethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate (PubChem CID 155528084) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is ethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate
PubChem CID155528084
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Nameethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate
SMILESCCCCC(=O)N/N=C/c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C17H20ClN3O3/c1-3-5-6-15(22)21-19-10-13-12-8-7-11(18)9-14(12)20-16(13)17(23)24-4-2/h7-10,20H,3-6H2,1-2H3,(H,21,22)/b19-10+
InChIKeyRAPWSDYQWIIAOM-VXLYETTFSA-N
XLogP3.64
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.64
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 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate
CID 155551132
ethyl 6-chloro-3-[(E)-[[2-(2-oxopyrrolidin-1-yl)acetyl]hydrazinylidene]methyl]-1H-indole-2-carboxylate
CID 155519576
ethyl 5-chloro-3-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]-1H-indole-2-carboxylate
CID 137174932
ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate
CID 122192011
ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate
CID 158792265
ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate
CID 135939797
ethyl 6-chloro-3-[3-(4-chlorophenyl)propanoyl]-1H-indole-2-carboxylate
CID 123995152
ethyl 6-chloro-3-[2-(4-chlorophenyl)acetyl]-1H-indole-2-carboxylate
CID 122192016
[1-[(tetradecanoylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3833996
[1-[(Z)-(dodecanoylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 6241959
N-[(2,6-dichlorophenyl)methylideneamino]nonanamide
CID 3711942
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate (CID 155528084) is ethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate is CCCCC(=O)N/N=C/c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12.
What is the InChIKey of ethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate?
The InChIKey is RAPWSDYQWIIAOM-VXLYETTFSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-3-5-6-15(22)21-19-10-13-12-8-7-11(18)9-14(12)20-16(13)17(23)24-4-2/h7-10,20H,3-6H2,1-2H3,(H,21,22)/b19-10+.
What are the key properties of ethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate?
ethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate has a molecular weight of 349.82 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 155528084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).