N-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide

C26H22N4O3 — CID 88863813

IUPACN-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESO=C(/C=C/c1cccc(C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)c1)NO
InChIInChI=1S/C26H22N4O3/c31-25(29-33)14-13-19-9-6-10-21(15-19)26(32)28-27-16-22-18-30(17-20-7-2-1-3-8-20)24-12-5-4-11-23(22)24/h1-16,18,33H,17H2,(H,28,32)(H,29,31)/b14-13+,27-16+
InChIKeyHIQGRVUATPUYGO-JMQGLMQISA-N
MW438.49 g/mol
LogP3.97
Rot. Bonds7

About N-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide

N-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (PubChem CID 88863813) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
PubChem CID88863813
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC NameN-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESO=C(/C=C/c1cccc(C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)c1)NO
InChIInChI=1S/C26H22N4O3/c31-25(29-33)14-13-19-9-6-10-21(15-19)26(32)28-27-16-22-18-30(17-20-7-2-1-3-8-20)24-12-5-4-11-23(22)24/h1-16,18,33H,17H2,(H,28,32)(H,29,31)/b14-13+,27-16+
InChIKeyHIQGRVUATPUYGO-JMQGLMQISA-N
XLogP3.97
TPSA95.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 126274795
4-amino-N-[(1-benzylindol-3-yl)methylideneamino]benzamide
CID 24818537
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45108977
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 126008005
2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 88862098
3,5-dibromo-4-methoxy-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 3734601
N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]pyridine-2-carboxamide
CID 126004518
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(2-phenylmethoxyethylideneamino)benzamide
CID 123484801
N-(cinnamylideneamino)-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123609140
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-cyanoacetamide
CID 5414915
N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide
CID 3483141
4-chloro-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 21379735

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (CID 88863813) is N-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is O=C(/C=C/c1cccc(C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)c1)NO.
What is the InChIKey of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The InChIKey is HIQGRVUATPUYGO-JMQGLMQISA-N. The full InChI is InChI=1S/C26H22N4O3/c31-25(29-33)14-13-19-9-6-10-21(15-19)26(32)28-27-16-22-18-30(17-20-7-2-1-3-8-20)24-12-5-4-11-23(22)24/h1-16,18,33H,17H2,(H,28,32)(H,29,31)/b14-13+,27-16+.
What are the key properties of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide has a molecular weight of 438.49 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 88863813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).