N-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C22H21N5O3 — CID 135811401

IUPACN-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCCn1c(O)c(/N=N/C(=O)c2nn(C(C)C)c(=O)c3ccccc23)c2ccccc21
InChIInChI=1S/C22H21N5O3/c1-4-26-17-12-8-7-11-16(17)19(22(26)30)23-24-20(28)18-14-9-5-6-10-15(14)21(29)27(25-18)13(2)3/h5-13,30H,4H2,1-3H3/b24-23+
InChIKeyGBMHTIQCLHLPGO-WCWDXBQESA-N
MW403.44 g/mol
LogP4.58
Rot. Bonds4

About N-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 135811401) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID135811401
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCCn1c(O)c(/N=N/C(=O)c2nn(C(C)C)c(=O)c3ccccc23)c2ccccc21
InChIInChI=1S/C22H21N5O3/c1-4-26-17-12-8-7-11-16(17)19(22(26)30)23-24-20(28)18-14-9-5-6-10-15(14)21(29)27(25-18)13(2)3/h5-13,30H,4H2,1-3H3/b24-23+
InChIKeyGBMHTIQCLHLPGO-WCWDXBQESA-N
XLogP4.58
TPSA101.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-N-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxophthalazine-1-carboxamide
CID 135749649
N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methyl-4-oxophthalazine-1-carboxamide
CID 135582442
3-benzyl-N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-4-oxophthalazine-1-carboxamide
CID 3350383
4-amino-N-(1-ethyl-2-hydroxyindol-3-yl)iminobenzamide
CID 2642229
4-amino-3,5,6-trichloro-N-(1-ethyl-2-hydroxyindol-3-yl)iminopyridine-2-carboxamide
CID 3887268
4-ethoxy-N-(1-ethyl-2-hydroxyindol-3-yl)iminobenzamide
CID 135577272
N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide
CID 3522953
N-(1-ethyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide
CID 135441894
N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-phenoxyacetamide
CID 963929
N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 5030390
N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-hydroxy-2,2-diphenylacetamide
CID 1356442
N-[1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]iminopyridine-4-carboxamide
CID 828327

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 135811401) is N-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is CCn1c(O)c(/N=N/C(=O)c2nn(C(C)C)c(=O)c3ccccc23)c2ccccc21.
What is the InChIKey of N-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is GBMHTIQCLHLPGO-WCWDXBQESA-N. The full InChI is InChI=1S/C22H21N5O3/c1-4-26-17-12-8-7-11-16(17)19(22(26)30)23-24-20(28)18-14-9-5-6-10-15(14)21(29)27(25-18)13(2)3/h5-13,30H,4H2,1-3H3/b24-23+.
What are the key properties of N-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 135811401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).