N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide

C23H17N5O2 — CID 45108977

IUPACN-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccc2nonc2c1
InChIInChI=1S/C23H17N5O2/c29-23(17-10-11-20-21(12-17)27-30-26-20)25-24-13-18-15-28(14-16-6-2-1-3-7-16)22-9-5-4-8-19(18)22/h1-13,15H,14H2,(H,25,29)/b24-13+
InChIKeyQQDVVBVZQWIDGC-ZMOGYAJESA-N
MW395.42 g/mol
LogP3.99
Rot. Bonds5

About N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide

N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 45108977) has the molecular formula C23H17N5O2 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID45108977
Molecular FormulaC23H17N5O2
Molecular Weight395.42 g/mol
Exact Mass395.14
IUPAC NameN-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccc2nonc2c1
InChIInChI=1S/C23H17N5O2/c29-23(17-10-11-20-21(12-17)27-30-26-20)25-24-13-18-15-28(14-16-6-2-1-3-7-16)22-9-5-4-8-19(18)22/h1-13,15H,14H2,(H,25,29)/b24-13+
InChIKeyQQDVVBVZQWIDGC-ZMOGYAJESA-N
XLogP3.99
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-(1-methylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45109248
4-amino-N-[(1-benzylindol-3-yl)methylideneamino]benzamide
CID 24818537
4-chloro-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 21379735
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88863813
3-methyl-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 126274795
N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide
CID 3483141
4-acetamido-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 4535477
4-amino-N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 24818544
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 6887954
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-cyanoacetamide
CID 5414915
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 1275740
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,2-diphenylacetamide
CID 23476926

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (CID 45108977) is N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is O=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccc2nonc2c1.
What is the InChIKey of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is QQDVVBVZQWIDGC-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H17N5O2/c29-23(17-10-11-20-21(12-17)27-30-26-20)25-24-13-18-15-28(14-16-6-2-1-3-7-16)22-9-5-4-8-19(18)22/h1-13,15H,14H2,(H,25,29)/b24-13+.
What are the key properties of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 45108977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).