N-[(Z)-1H-indol-3-ylmethylideneamino]-1-oxidopyridin-1-ium-4-carboxamide

C15H12N4O2 — CID 137189888

IUPACN-[(Z)-1H-indol-3-ylmethylideneamino]-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(N/N=C\c1c[nH]c2ccccc12)c1cc[n+]([O-])cc1
InChIInChI=1S/C15H12N4O2/c20-15(11-5-7-19(21)8-6-11)18-17-10-12-9-16-14-4-2-1-3-13(12)14/h1-10,16H,(H,18,20)/b17-10-
InChIKeyPJTGCAYRJJFJPP-YVLHZVERSA-N
MW280.29 g/mol
LogP1.57
Rot. Bonds3

About N-[(Z)-1H-indol-3-ylmethylideneamino]-1-oxidopyridin-1-ium-4-carboxamide

N-[(Z)-1H-indol-3-ylmethylideneamino]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 137189888) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is N-[(Z)-1H-indol-3-ylmethylideneamino]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1H-indol-3-ylmethylideneamino]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID137189888
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC NameN-[(Z)-1H-indol-3-ylmethylideneamino]-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(N/N=C\c1c[nH]c2ccccc12)c1cc[n+]([O-])cc1
InChIInChI=1S/C15H12N4O2/c20-15(11-5-7-19(21)8-6-11)18-17-10-12-9-16-14-4-2-1-3-13(12)14/h1-10,16H,(H,18,20)/b17-10-
InChIKeyPJTGCAYRJJFJPP-YVLHZVERSA-N
XLogP1.57
TPSA84.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(1H-indol-3-ylmethylideneamino)benzamide
CID 678357
N-(1H-indol-3-ylmethylideneamino)pyridine-4-carboxamide
CID 5488
4-amino-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136851986
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
N-[(E)-1H-indol-3-ylmethylideneamino]-3-methylbenzamide
CID 135604376
3-chloro-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide
CID 135472516
N-[(E)-1H-indol-3-ylmethylideneamino]-3H-benzimidazole-5-carboxamide
CID 135704659
2-benzamido-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide
CID 135479703
5-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N-[(Z)-1H-indol-3-ylmethylideneamino]furan-2,5-dicarboxamide
CID 135782076
N-[(E)-1H-indol-3-ylmethylideneamino]-4-pyrrolidin-1-ylbenzamide
CID 135818917
N-(1H-indol-3-ylmethylideneamino)-3,5-dimethoxybenzamide
CID 966844
N-[(E)-1H-indol-3-ylmethylideneamino]-4-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethoxy]benzamide
CID 135704652

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1H-indol-3-ylmethylideneamino]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[(Z)-1H-indol-3-ylmethylideneamino]-1-oxidopyridin-1-ium-4-carboxamide (CID 137189888) is N-[(Z)-1H-indol-3-ylmethylideneamino]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[(Z)-1H-indol-3-ylmethylideneamino]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[(Z)-1H-indol-3-ylmethylideneamino]-1-oxidopyridin-1-ium-4-carboxamide is O=C(N/N=C\c1c[nH]c2ccccc12)c1cc[n+]([O-])cc1.
What is the InChIKey of N-[(Z)-1H-indol-3-ylmethylideneamino]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is PJTGCAYRJJFJPP-YVLHZVERSA-N. The full InChI is InChI=1S/C15H12N4O2/c20-15(11-5-7-19(21)8-6-11)18-17-10-12-9-16-14-4-2-1-3-13(12)14/h1-10,16H,(H,18,20)/b17-10-.
What are the key properties of N-[(Z)-1H-indol-3-ylmethylideneamino]-1-oxidopyridin-1-ium-4-carboxamide?
N-[(Z)-1H-indol-3-ylmethylideneamino]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 280.29 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1H-indol-3-ylmethylideneamino]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 137189888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).