ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate

C19H17ClN2O3 — CID 135939797

IUPACethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1/C=N/c1ccc(OC)cc1
InChIInChI=1S/C19H17ClN2O3/c1-3-25-19(23)18-16(15-10-12(20)4-9-17(15)22-18)11-21-13-5-7-14(24-2)8-6-13/h4-11,22H,3H2,1-2H3/b21-11+
InChIKeyRAJHDWZWVMEGFU-SRZZPIQSSA-N
MW356.81 g/mol
LogP4.76
Rot. Bonds5

About ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate

ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate (PubChem CID 135939797) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate
PubChem CID135939797
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Nameethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1/C=N/c1ccc(OC)cc1
InChIInChI=1S/C19H17ClN2O3/c1-3-25-19(23)18-16(15-10-12(20)4-9-17(15)22-18)11-21-13-5-7-14(24-2)8-6-13/h4-11,22H,3H2,1-2H3/b21-11+
InChIKeyRAJHDWZWVMEGFU-SRZZPIQSSA-N
XLogP4.76
TPSA63.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indol-2-ol
CID 135481823
ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
CID 146173933
ethyl 5-chloro-3-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]-1H-indole-2-carboxylate
CID 137174932
5-chloro-3-[(3,5-dimethoxyphenyl)iminomethyl]-1H-indol-2-ol
CID 135605392
ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 102170434
3-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-indol-2-ol
CID 136996528
ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate
CID 3589980
ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate
CID 53337739
ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate
CID 137006345
ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 44597205
ethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate
CID 155528084
ethyl 3-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 86224566

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate (CID 135939797) is ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1/C=N/c1ccc(OC)cc1.
What is the InChIKey of ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate?
The InChIKey is RAJHDWZWVMEGFU-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-3-25-19(23)18-16(15-10-12(20)4-9-17(15)22-18)11-21-13-5-7-14(24-2)8-6-13/h4-11,22H,3H2,1-2H3/b21-11+.
What are the key properties of ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate?
ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate has a molecular weight of 356.81 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 135939797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).