ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate

C21H23N3O3 — CID 142656903

IUPACethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccc1
InChIInChI=1S/C21H23N3O3/c1-3-27-21(26)16-9-10-19-18(11-16)17(12-20(25)23-22)14(2)24(19)13-15-7-5-4-6-8-15/h4-11H,3,12-13,22H2,1-2H3,(H,23,25)
InChIKeyADLJFHUINMLBAO-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.71
Rot. Bonds6

About ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate

ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate (PubChem CID 142656903) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate
PubChem CID142656903
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Nameethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccc1
InChIInChI=1S/C21H23N3O3/c1-3-27-21(26)16-9-10-19-18(11-16)17(12-20(25)23-22)14(2)24(19)13-15-7-5-4-6-8-15/h4-11H,3,12-13,22H2,1-2H3,(H,23,25)
InChIKeyADLJFHUINMLBAO-UHFFFAOYSA-N
XLogP2.71
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate (CID 142656903) is ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate is CCOC(=O)c1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate?
The InChIKey is ADLJFHUINMLBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-3-27-21(26)16-9-10-19-18(11-16)17(12-20(25)23-22)14(2)24(19)13-15-7-5-4-6-8-15/h4-11H,3,12-13,22H2,1-2H3,(H,23,25).
What are the key properties of ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate?
ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate is sourced from PubChem (CID 142656903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).