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

C17H13N5O2 — CID 45109248

IUPACN-[(E)-(1-methylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCn1cc(/C=N/NC(=O)c2ccc3nonc3c2)c2ccccc21
InChIInChI=1S/C17H13N5O2/c1-22-10-12(13-4-2-3-5-16(13)22)9-18-19-17(23)11-6-7-14-15(8-11)21-24-20-14/h2-10H,1H3,(H,19,23)/b18-9+
InChIKeyAKKHWHJDMYVCBY-GIJQJNRQSA-N
MW319.32 g/mol
LogP2.48
Rot. Bonds3

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

N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 45109248) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1-methylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID45109248
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC NameN-[(E)-(1-methylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCn1cc(/C=N/NC(=O)c2ccc3nonc3c2)c2ccccc21
InChIInChI=1S/C17H13N5O2/c1-22-10-12(13-4-2-3-5-16(13)22)9-18-19-17(23)11-6-7-14-15(8-11)21-24-20-14/h2-10H,1H3,(H,19,23)/b18-9+
InChIKeyAKKHWHJDMYVCBY-GIJQJNRQSA-N
XLogP2.48
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.48
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-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45108977
4-iodo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide
CID 53371356
N-[(Z)-(1-methylindol-3-yl)methylideneamino]-4-propoxybenzamide
CID 92658950
[(Z)-(1-methylindol-3-yl)methylideneamino]urea
CID 5407269
2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide
CID 23476934
N-(thiophen-2-ylmethylideneamino)-2,1,3-benzoxadiazole-5-carboxamide
CID 2823035
2-methyl-N-[(Z)-(1-methylindol-3-yl)methylideneamino]naphthalene-1-carboxamide
CID 110524912
N-[(E)-(1-methylindol-3-yl)methylideneamino]-1H-indole-3-carboxamide
CID 6878706
3-chloro-N-[2-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3916491
N-[(4-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 2823036
N-[(3,5-dimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 6735610
5,7-dibromo-N-[(Z)-(1-methylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376041

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (CID 45109248) is N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is Cn1cc(/C=N/NC(=O)c2ccc3nonc3c2)c2ccccc21.
What is the InChIKey of N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is AKKHWHJDMYVCBY-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H13N5O2/c1-22-10-12(13-4-2-3-5-16(13)22)9-18-19-17(23)11-6-7-14-15(8-11)21-24-20-14/h2-10H,1H3,(H,19,23)/b18-9+.
What are the key properties of N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 319.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 45109248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).