ethyl 5-[(1-benzyl-5-iodotriazol-4-yl)methoxy]-1,2-dimethylindole-3-carboxylate

C23H23IN4O3 — CID 134853353

IUPACethyl 5-[(1-benzyl-5-iodotriazol-4-yl)methoxy]-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OCc3nnn(Cc4ccccc4)c3I)cc12
InChIInChI=1S/C23H23IN4O3/c1-4-30-23(29)21-15(2)27(3)20-11-10-17(12-18(20)21)31-14-19-22(24)28(26-25-19)13-16-8-6-5-7-9-16/h5-12H,4,13-14H2,1-3H3
InChIKeyZILVUXOWTNZTPC-UHFFFAOYSA-N
MW530.37 g/mol
LogP4.49
Rot. Bonds7

About ethyl 5-[(1-benzyl-5-iodotriazol-4-yl)methoxy]-1,2-dimethylindole-3-carboxylate

ethyl 5-[(1-benzyl-5-iodotriazol-4-yl)methoxy]-1,2-dimethylindole-3-carboxylate (PubChem CID 134853353) has the molecular formula C23H23IN4O3 and a molecular weight of 530.37 g/mol. Its IUPAC name is ethyl 5-[(1-benzyl-5-iodotriazol-4-yl)methoxy]-1,2-dimethylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1-benzyl-5-iodotriazol-4-yl)methoxy]-1,2-dimethylindole-3-carboxylate
PubChem CID134853353
Molecular FormulaC23H23IN4O3
Molecular Weight530.37 g/mol
Exact Mass530.08
IUPAC Nameethyl 5-[(1-benzyl-5-iodotriazol-4-yl)methoxy]-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OCc3nnn(Cc4ccccc4)c3I)cc12
InChIInChI=1S/C23H23IN4O3/c1-4-30-23(29)21-15(2)27(3)20-11-10-17(12-18(20)21)31-14-19-22(24)28(26-25-19)13-16-8-6-5-7-9-16/h5-12H,4,13-14H2,1-3H3
InChIKeyZILVUXOWTNZTPC-UHFFFAOYSA-N
XLogP4.49
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.37
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate
CID 1319681
2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium
CID 4075047
ethyl 1-benzyl-4-hydroxy-2-oxo-7-phenylmethoxyquinoline-3-carboxylate
CID 90796257
ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 1091088
ethyl 4-ethyl-9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate
CID 14531174
ethyl 1,2-dimethyl-5-[(2R)-pentan-2-yl]oxyindole-3-carboxylate
CID 99990884
ethyl 1,2-dimethyl-5-(methylcarbamoyloxy)indole-3-carboxylate
CID 792346
ethyl 5-hydroxy-1-methyl-2-phenylindole-3-carboxylate
CID 1257583
ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate
CID 1235049
ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate
CID 3488357
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757
ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 4109523

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1-benzyl-5-iodotriazol-4-yl)methoxy]-1,2-dimethylindole-3-carboxylate?
The IUPAC name of ethyl 5-[(1-benzyl-5-iodotriazol-4-yl)methoxy]-1,2-dimethylindole-3-carboxylate (CID 134853353) is ethyl 5-[(1-benzyl-5-iodotriazol-4-yl)methoxy]-1,2-dimethylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(1-benzyl-5-iodotriazol-4-yl)methoxy]-1,2-dimethylindole-3-carboxylate?
The canonical SMILES for ethyl 5-[(1-benzyl-5-iodotriazol-4-yl)methoxy]-1,2-dimethylindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2ccc(OCc3nnn(Cc4ccccc4)c3I)cc12.
What is the InChIKey of ethyl 5-[(1-benzyl-5-iodotriazol-4-yl)methoxy]-1,2-dimethylindole-3-carboxylate?
The InChIKey is ZILVUXOWTNZTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN4O3/c1-4-30-23(29)21-15(2)27(3)20-11-10-17(12-18(20)21)31-14-19-22(24)28(26-25-19)13-16-8-6-5-7-9-16/h5-12H,4,13-14H2,1-3H3.
What are the key properties of ethyl 5-[(1-benzyl-5-iodotriazol-4-yl)methoxy]-1,2-dimethylindole-3-carboxylate?
ethyl 5-[(1-benzyl-5-iodotriazol-4-yl)methoxy]-1,2-dimethylindole-3-carboxylate has a molecular weight of 530.37 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1-benzyl-5-iodotriazol-4-yl)methoxy]-1,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 134853353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).