N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-4-oxo-3H-phthalazine-1-carboxamide

C20H17N5O3 — CID 135847909

IUPACN-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCC(C)c1ccc2[nH]c(O)c(/N=N/C(=O)c3n[nH]c(=O)c4ccccc34)c2c1
InChIInChI=1S/C20H17N5O3/c1-10(2)11-7-8-15-14(9-11)17(19(27)21-15)23-25-20(28)16-12-5-3-4-6-13(12)18(26)24-22-16/h3-10,21,27H,1-2H3,(H,24,26)/b25-23+
InChIKeyPPEUCUCICAEQFH-WJTDDFOZSA-N
MW375.39 g/mol
LogP4.16
Rot. Bonds3

About N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 135847909) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID135847909
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC NameN-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCC(C)c1ccc2[nH]c(O)c(/N=N/C(=O)c3n[nH]c(=O)c4ccccc34)c2c1
InChIInChI=1S/C20H17N5O3/c1-10(2)11-7-8-15-14(9-11)17(19(27)21-15)23-25-20(28)16-12-5-3-4-6-13(12)18(26)24-22-16/h3-10,21,27H,1-2H3,(H,24,26)/b25-23+
InChIKeyPPEUCUCICAEQFH-WJTDDFOZSA-N
XLogP4.16
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-fluoro-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]benzamide
CID 135775134
N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-3,4,5-trimethoxybenzamide
CID 2424477
N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 135745488
2-(3-bromophenoxy)-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]acetamide
CID 135775220
N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 135767861
1-ethyl-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2-methylbenzimidazole-5-carboxamide
CID 2094501
2-(3-fluorophenoxy)-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]acetamide
CID 135557715
5-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol
CID 135775276
N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 135811317
3-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]-5-propan-2-yl-1H-indol-2-ol
CID 135571903
N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-methyl-4-propan-2-ylphenoxy)acetamide
CID 1240511
N-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylbenzamide
CID 749780

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-4-oxo-3H-phthalazine-1-carboxamide (CID 135847909) is N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-4-oxo-3H-phthalazine-1-carboxamide is CC(C)c1ccc2[nH]c(O)c(/N=N/C(=O)c3n[nH]c(=O)c4ccccc34)c2c1.
What is the InChIKey of N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is PPEUCUCICAEQFH-WJTDDFOZSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-10(2)11-7-8-15-14(9-11)17(19(27)21-15)23-25-20(28)16-12-5-3-4-6-13(12)18(26)24-22-16/h3-10,21,27H,1-2H3,(H,24,26)/b25-23+.
What are the key properties of N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 375.39 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 135847909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).