3-benzyl-N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-4-oxophthalazine-1-carboxamide

C27H23N5O3 — CID 3350383

IUPAC3-benzyl-N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-4-oxophthalazine-1-carboxamide
SMILESCC(C)n1c(O)c(/N=N/C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H23N5O3/c1-17(2)32-22-15-9-8-14-21(22)24(27(32)35)28-29-25(33)23-19-12-6-7-13-20(19)26(34)31(30-23)16-18-10-4-3-5-11-18/h3-15,17,35H,16H2,1-2H3/b29-28+
InChIKeySEBRZBSKLRIVFH-ZQHSETAFSA-N
MW465.51 g/mol
LogP5.61
Rot. Bonds5

About 3-benzyl-N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-4-oxophthalazine-1-carboxamide

3-benzyl-N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-4-oxophthalazine-1-carboxamide (PubChem CID 3350383) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-benzyl-N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-4-oxophthalazine-1-carboxamide
PubChem CID3350383
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name3-benzyl-N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-4-oxophthalazine-1-carboxamide
SMILESCC(C)n1c(O)c(/N=N/C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H23N5O3/c1-17(2)32-22-15-9-8-14-21(22)24(27(32)35)28-29-25(33)23-19-12-6-7-13-20(19)26(34)31(30-23)16-18-10-4-3-5-11-18/h3-15,17,35H,16H2,1-2H3/b29-28+
InChIKeySEBRZBSKLRIVFH-ZQHSETAFSA-N
XLogP5.61
TPSA101.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.61
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

N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methyl-4-oxophthalazine-1-carboxamide
CID 135582442
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-2-phenylacetamide
CID 726771
N-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 135811401
N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-6-methylpyridine-3-carboxamide
CID 935067
N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-5-(phenoxymethyl)furan-2-carboxamide
CID 135725844
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191293
4-[(4-ethoxyphenoxy)methyl]-N-(2-hydroxy-1-propan-2-ylindol-3-yl)iminobenzamide
CID 3515590
3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide
CID 9175097
3-benzyl-N-[(1R)-1-(furan-2-yl)ethyl]-4-oxophthalazine-1-carboxamide
CID 9450171
N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2-(1-methylpyrrol-2-yl)acetamide
CID 135620100
1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea
CID 3947089

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-4-oxophthalazine-1-carboxamide (CID 3350383) is 3-benzyl-N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-4-oxophthalazine-1-carboxamide is CC(C)n1c(O)c(/N=N/C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc21.
What is the InChIKey of 3-benzyl-N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-4-oxophthalazine-1-carboxamide?
The InChIKey is SEBRZBSKLRIVFH-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-17(2)32-22-15-9-8-14-21(22)24(27(32)35)28-29-25(33)23-19-12-6-7-13-20(19)26(34)31(30-23)16-18-10-4-3-5-11-18/h3-15,17,35H,16H2,1-2H3/b29-28+.
What are the key properties of 3-benzyl-N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-4-oxophthalazine-1-carboxamide?
3-benzyl-N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-4-oxophthalazine-1-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 3350383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).