N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

C28H24N4O3 — CID 135490283

IUPACN-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
SMILESCC(/C=C(\NC(=O)c1ccccc1)C(=O)/N=N/c1c(O)[nH]c2ccc(C)cc12)=C\c1ccccc1
InChIInChI=1S/C28H24N4O3/c1-18-13-14-23-22(16-18)25(28(35)29-23)31-32-27(34)24(30-26(33)21-11-7-4-8-12-21)17-19(2)15-20-9-5-3-6-10-20/h3-17,29,35H,1-2H3,(H,30,33)/b19-15+,24-17-,32-31+
InChIKeyWTNLEHQIGQPAKG-GUPCDVRASA-N
MW464.53 g/mol
LogP6.21
Rot. Bonds6

About N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (PubChem CID 135490283) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
PubChem CID135490283
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC NameN-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
SMILESCC(/C=C(\NC(=O)c1ccccc1)C(=O)/N=N/c1c(O)[nH]c2ccc(C)cc12)=C\c1ccccc1
InChIInChI=1S/C28H24N4O3/c1-18-13-14-23-22(16-18)25(28(35)29-23)31-32-27(34)24(30-26(33)21-11-7-4-8-12-21)17-19(2)15-20-9-5-3-6-10-20/h3-17,29,35H,1-2H3,(H,30,33)/b19-15+,24-17-,32-31+
InChIKeyWTNLEHQIGQPAKG-GUPCDVRASA-N
XLogP6.21
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 135743701
CID 135743701
CID 2691386
CID 2691386
CID 135881485
CID 135881485
CID 5033943
CID 5033943
CID 135467086
CID 135467086
CID 135398492
CID 135398492
CID 135404113
CID 135404113
CID 135434986
CID 135434986
CID 135434990
CID 135434990
CID 135924030
CID 135924030
CID 135988944
CID 135988944
CID 137301774
CID 137301774

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The IUPAC name of N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (CID 135490283) is N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.
What is the SMILES notation for N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The canonical SMILES for N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is CC(/C=C(\NC(=O)c1ccccc1)C(=O)/N=N/c1c(O)[nH]c2ccc(C)cc12)=C\c1ccccc1.
What is the InChIKey of N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The InChIKey is WTNLEHQIGQPAKG-GUPCDVRASA-N. The full InChI is InChI=1S/C28H24N4O3/c1-18-13-14-23-22(16-18)25(28(35)29-23)31-32-27(34)24(30-26(33)21-11-7-4-8-12-21)17-19(2)15-20-9-5-3-6-10-20/h3-17,29,35H,1-2H3,(H,30,33)/b19-15+,24-17-,32-31+.
What are the key properties of N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide has a molecular weight of 464.53 g/mol, XLogP of 6.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is sourced from PubChem (CID 135490283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).