N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide

C20H14N6O3S — CID 6892795

IUPACN-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide
SMILESO=C(N/N=C/c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1c[nH]c2ccccc12
InChIInChI=1S/C20H14N6O3S/c27-19(15-12-23-16-5-2-1-4-14(15)16)25-24-11-13-6-7-18(17(10-13)26(28)29)30-20-21-8-3-9-22-20/h1-12,23H,(H,25,27)/b24-11+
InChIKeyOGEQKIOIGBRUKT-BHGWPJFGSA-N
MW418.44 g/mol
LogP3.78
Rot. Bonds6

About N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide

N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide (PubChem CID 6892795) has the molecular formula C20H14N6O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide
PubChem CID6892795
Molecular FormulaC20H14N6O3S
Molecular Weight418.44 g/mol
Exact Mass418.08
IUPAC NameN-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide
SMILESO=C(N/N=C/c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1c[nH]c2ccccc12
InChIInChI=1S/C20H14N6O3S/c27-19(15-12-23-16-5-2-1-4-14(15)16)25-24-11-13-6-7-18(17(10-13)26(28)29)30-20-21-8-3-9-22-20/h1-12,23H,(H,25,27)/b24-11+
InChIKeyOGEQKIOIGBRUKT-BHGWPJFGSA-N
XLogP3.78
TPSA126.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide
CID 4646980
2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide
CID 19657702
N-[(Z)-(4-methylphenyl)methylideneamino]-1H-indole-3-carboxamide
CID 5410905
N-[(E)-(3-fluorophenyl)methylideneamino]-1H-indole-3-carboxamide
CID 6873008
3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide
CID 5435293
(Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 6138412
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-indole-3-carboxamide
CID 5427308
(E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enamide
CID 6182173
(E)-N-morpholin-4-yl-1-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methanimine
CID 6904910
N-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-2-carboxamide
CID 5347393
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-2-pyridin-2-ylquinoline-4-carboxamide
CID 9078656
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-1H-indole-3-carboxamide
CID 136661289

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide?
The IUPAC name of N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide (CID 6892795) is N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide?
The canonical SMILES for N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide is O=C(N/N=C/c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1c[nH]c2ccccc12.
What is the InChIKey of N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide?
The InChIKey is OGEQKIOIGBRUKT-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H14N6O3S/c27-19(15-12-23-16-5-2-1-4-14(15)16)25-24-11-13-6-7-18(17(10-13)26(28)29)30-20-21-8-3-9-22-20/h1-12,23H,(H,25,27)/b24-11+.
What are the key properties of N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide?
N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide has a molecular weight of 418.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide is sourced from PubChem (CID 6892795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).