N-[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]-2-(2-methyl-4-propan-2-ylphenoxy)acetamide

C23H27N3O4 — CID 6860199

IUPACN-[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]-2-(2-methyl-4-propan-2-ylphenoxy)acetamide
SMILESC/C(C[C@@]1(O)C(=O)Nc2ccccc21)=N/NC(=O)COc1ccc(C(C)C)cc1C
InChIInChI=1S/C23H27N3O4/c1-14(2)17-9-10-20(15(3)11-17)30-13-21(27)26-25-16(4)12-23(29)18-7-5-6-8-19(18)24-22(23)28/h5-11,14,29H,12-13H2,1-4H3,(H,24,28)(H,26,27)/b25-16-/t23-/m0/s1
InChIKeyKPVMIAUPZJBSTD-NAZSJVEXSA-N
MW409.49 g/mol
LogP3.22
Rot. Bonds7

About N-[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]-2-(2-methyl-4-propan-2-ylphenoxy)acetamide

N-[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]-2-(2-methyl-4-propan-2-ylphenoxy)acetamide (PubChem CID 6860199) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]-2-(2-methyl-4-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]-2-(2-methyl-4-propan-2-ylphenoxy)acetamide
PubChem CID6860199
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]-2-(2-methyl-4-propan-2-ylphenoxy)acetamide
SMILESC/C(C[C@@]1(O)C(=O)Nc2ccccc21)=N/NC(=O)COc1ccc(C(C)C)cc1C
InChIInChI=1S/C23H27N3O4/c1-14(2)17-9-10-20(15(3)11-17)30-13-21(27)26-25-16(4)12-23(29)18-7-5-6-8-19(18)24-22(23)28/h5-11,14,29H,12-13H2,1-4H3,(H,24,28)(H,26,27)/b25-16-/t23-/m0/s1
InChIKeyKPVMIAUPZJBSTD-NAZSJVEXSA-N
XLogP3.22
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.22
H-Bond Donors ≤ 53
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

2-(2-bromo-4-propan-2-ylphenoxy)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 135588932
2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide
CID 54784717
N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 4147649
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 136794200
N-[(E)-(2-methoxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 51061337
2-(2-methyl-5-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 78906214
(3Z)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
CID 6018411
3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
CID 4135097
N-[(E)-heptan-2-ylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 54784829
N-[(E)-1-(4-aminophenyl)ethylideneamino]-2-(2-methylphenoxy)acetamide
CID 5428196
2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-propoxyphenyl)methylideneamino]acetamide
CID 4149851
(3Z)-3-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]-N-pyridin-3-ylbutanamide
CID 6069598

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]-2-(2-methyl-4-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]-2-(2-methyl-4-propan-2-ylphenoxy)acetamide (CID 6860199) is N-[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]-2-(2-methyl-4-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]-2-(2-methyl-4-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]-2-(2-methyl-4-propan-2-ylphenoxy)acetamide is C/C(C[C@@]1(O)C(=O)Nc2ccccc21)=N/NC(=O)COc1ccc(C(C)C)cc1C.
What is the InChIKey of N-[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]-2-(2-methyl-4-propan-2-ylphenoxy)acetamide?
The InChIKey is KPVMIAUPZJBSTD-NAZSJVEXSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14(2)17-9-10-20(15(3)11-17)30-13-21(27)26-25-16(4)12-23(29)18-7-5-6-8-19(18)24-22(23)28/h5-11,14,29H,12-13H2,1-4H3,(H,24,28)(H,26,27)/b25-16-/t23-/m0/s1.
What are the key properties of N-[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]-2-(2-methyl-4-propan-2-ylphenoxy)acetamide?
N-[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]-2-(2-methyl-4-propan-2-ylphenoxy)acetamide has a molecular weight of 409.49 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]-2-(2-methyl-4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 6860199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).