ethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate

C21H21N3O4 — CID 126353149

IUPACethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(/C=N\NC(=O)[C@@H](O)c2ccccc2)c2ccccc21
InChIInChI=1S/C21H21N3O4/c1-2-28-19(25)14-24-13-16(17-10-6-7-11-18(17)24)12-22-23-21(27)20(26)15-8-4-3-5-9-15/h3-13,20,26H,2,14H2,1H3,(H,23,27)/b22-12-/t20-/m0/s1
InChIKeyNPBKNVAMVQJNBT-YOYPMJMESA-N
MW379.42 g/mol
LogP2.39
Rot. Bonds7

About ethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate

ethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate (PubChem CID 126353149) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate
PubChem CID126353149
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Nameethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(/C=N\NC(=O)[C@@H](O)c2ccccc2)c2ccccc21
InChIInChI=1S/C21H21N3O4/c1-2-28-19(25)14-24-13-16(17-10-6-7-11-18(17)24)12-22-23-21(27)20(26)15-8-4-3-5-9-15/h3-13,20,26H,2,14H2,1H3,(H,23,27)/b22-12-/t20-/m0/s1
InChIKeyNPBKNVAMVQJNBT-YOYPMJMESA-N
XLogP2.39
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[3-[(Z)-[[2-(4-ethylphenyl)acetyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 126368555
ethyl 2-[3-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]acetate
CID 29147811
ethane;ethyl 2-(3-ethenylindol-1-yl)acetate
CID 145169068
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,2-diphenylacetamide
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[(Z)-(1-ethylindol-3-yl)methylideneamino]urea
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2,2-diphenyl-N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 126395143
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]benzamide
CID 3879829
ethyl 2-(3-benzylsulfanylindol-1-yl)acetate
CID 43949304
ethyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 6880922
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-(2-methoxyanilino)propanamide
CID 71947279
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate (CID 126353149) is ethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate is CCOC(=O)Cn1cc(/C=N\NC(=O)[C@@H](O)c2ccccc2)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate?
The InChIKey is NPBKNVAMVQJNBT-YOYPMJMESA-N. The full InChI is InChI=1S/C21H21N3O4/c1-2-28-19(25)14-24-13-16(17-10-6-7-11-18(17)24)12-22-23-21(27)20(26)15-8-4-3-5-9-15/h3-13,20,26H,2,14H2,1H3,(H,23,27)/b22-12-/t20-/m0/s1.
What are the key properties of ethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate?
ethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate has a molecular weight of 379.42 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 126353149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).