ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate

C26H25N3O3 — CID 3589980

IUPACethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OCC)cc2c1C=NN(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25N3O3/c1-3-31-21-15-16-24-22(17-21)23(25(28-24)26(30)32-4-2)18-27-29(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,28H,3-4H2,1-2H3
InChIKeyNZEQKBVZJTZYTG-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.92
Rot. Bonds8

About ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate

ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate (PubChem CID 3589980) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate
PubChem CID3589980
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Nameethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OCC)cc2c1C=NN(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25N3O3/c1-3-31-21-15-16-24-22(17-21)23(25(28-24)26(30)32-4-2)18-27-29(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,28H,3-4H2,1-2H3
InChIKeyNZEQKBVZJTZYTG-UHFFFAOYSA-N
XLogP5.92
TPSA66.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethoxy-3-methyl-1H-indole-2-carboxylate
CID 4777692
ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate
CID 25147379
ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
CID 82214174
ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate
CID 94830137
ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate
CID 135939797
ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate
CID 94949097
ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate
CID 102170436
ethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate
CID 90760958
ethyl 3-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 86224566
ethyl 5-ethoxy-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 3900647
ethyl 3-[(2-hydroxy-2,2-diphenylacetyl)amino]-5-methoxy-1H-indole-2-carboxylate
CID 3731101
ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 907671

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate (CID 3589980) is ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OCC)cc2c1C=NN(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate?
The InChIKey is NZEQKBVZJTZYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-3-31-21-15-16-24-22(17-21)23(25(28-24)26(30)32-4-2)18-27-29(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,28H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate?
ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 3589980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).