3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide

C22H21N5O2 — CID 135582496

IUPAC3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)N/N=C/c2c[nH]c3ccccc23)c2ccccc2c1=O
InChIInChI=1S/C22H21N5O2/c1-2-3-12-27-22(29)18-10-5-4-9-17(18)20(26-27)21(28)25-24-14-15-13-23-19-11-7-6-8-16(15)19/h4-11,13-14,23H,2-3,12H2,1H3,(H,25,28)/b24-14+
InChIKeyOTCHOAGOTQXPGK-ZVHZXABRSA-N
MW387.44 g/mol
LogP3.44
Rot. Bonds6

About 3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide

3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide (PubChem CID 135582496) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide
PubChem CID135582496
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)N/N=C/c2c[nH]c3ccccc23)c2ccccc2c1=O
InChIInChI=1S/C22H21N5O2/c1-2-3-12-27-22(29)18-10-5-4-9-17(18)20(26-27)21(28)25-24-14-15-13-23-19-11-7-6-8-16(15)19/h4-11,13-14,23H,2-3,12H2,1H3,(H,25,28)/b24-14+
InChIKeyOTCHOAGOTQXPGK-ZVHZXABRSA-N
XLogP3.44
TPSA92.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
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

N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 135673629
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 135673619
methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate
CID 9231320
4-oxo-3-pentyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]phthalazine-1-carboxamide
CID 9240080
N-(1H-indol-3-ylmethylideneamino)-4-iodo-1-methylpyrazole-3-carboxamide
CID 5125087
N-[(4-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 4848282
N-(1H-indol-3-ylmethylideneamino)hexadecanamide
CID 136905846
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811413
3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 40672341
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811423
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 6218782
N-[(E)-1H-indol-3-ylmethylideneamino]-4-(pentanoylamino)benzamide
CID 135678489

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide (CID 135582496) is 3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide is CCCCn1nc(C(=O)N/N=C/c2c[nH]c3ccccc23)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide?
The InChIKey is OTCHOAGOTQXPGK-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-2-3-12-27-22(29)18-10-5-4-9-17(18)20(26-27)21(28)25-24-14-15-13-23-19-11-7-6-8-16(15)19/h4-11,13-14,23H,2-3,12H2,1H3,(H,25,28)/b24-14+.
What are the key properties of 3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide?
3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 135582496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).