5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-(4-imidazol-1-ylphenyl)-1H-indole-2-carboxamide

C21H20N8O — CID 76562322

IUPAC5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-(4-imidazol-1-ylphenyl)-1H-indole-2-carboxamide
SMILESCC(=NN=C(N)N)c1ccc2[nH]c(C(=O)Nc3ccc(-n4ccnc4)cc3)cc2c1
InChIInChI=1S/C21H20N8O/c1-13(27-28-21(22)23)14-2-7-18-15(10-14)11-19(26-18)20(30)25-16-3-5-17(6-4-16)29-9-8-24-12-29/h2-12,26H,1H3,(H,25,30)(H4,22,23,28)
InChIKeyKUXFASFFHMMXPR-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.60
Rot. Bonds5

About 5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-(4-imidazol-1-ylphenyl)-1H-indole-2-carboxamide

5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-(4-imidazol-1-ylphenyl)-1H-indole-2-carboxamide (PubChem CID 76562322) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is 5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-(4-imidazol-1-ylphenyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-(4-imidazol-1-ylphenyl)-1H-indole-2-carboxamide
PubChem CID76562322
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-(4-imidazol-1-ylphenyl)-1H-indole-2-carboxamide
SMILESCC(=NN=C(N)N)c1ccc2[nH]c(C(=O)Nc3ccc(-n4ccnc4)cc3)cc2c1
InChIInChI=1S/C21H20N8O/c1-13(27-28-21(22)23)14-2-7-18-15(10-14)11-19(26-18)20(30)25-16-3-5-17(6-4-16)29-9-8-24-12-29/h2-12,26H,1H3,(H,25,30)(H4,22,23,28)
InChIKeyKUXFASFFHMMXPR-UHFFFAOYSA-N
XLogP2.60
TPSA139.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide
CID 123401277
2-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]guanidine
CID 6061975
5-[(E)-N-[(Z)-[amino-(hydroxyamino)methylidene]amino]-C-methylcarbonimidoyl]-N-(4-piperidin-1-ylphenyl)-1H-indole-2-carboxamide
CID 71555657
5-[(E)-N-[[amino-(hydroxyamino)methylidene]amino]-C-methylcarbonimidoyl]-N-(4-piperidin-1-ylphenyl)-1H-indole-2-carboxamide
CID 123565010
N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methyl-1H-indole-2-carboxamide
CID 123184653
6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide
CID 74391164
N-(4-imidazol-1-ylphenyl)acetamide
CID 16761727
N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-nitroso-1H-indole-2-carboxamide
CID 89211992
[2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium
CID 177365095
6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide
CID 172973075
N-(4-carbamoylphenyl)-5-fluoro-1H-indole-2-carboxamide
CID 46557885
N-(4-acetylphenyl)-5-methyl-1H-indole-2-carboxamide
CID 110861116

Frequently Asked Questions

What is the IUPAC name of 5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-(4-imidazol-1-ylphenyl)-1H-indole-2-carboxamide?
The IUPAC name of 5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-(4-imidazol-1-ylphenyl)-1H-indole-2-carboxamide (CID 76562322) is 5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-(4-imidazol-1-ylphenyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-(4-imidazol-1-ylphenyl)-1H-indole-2-carboxamide?
The canonical SMILES for 5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-(4-imidazol-1-ylphenyl)-1H-indole-2-carboxamide is CC(=NN=C(N)N)c1ccc2[nH]c(C(=O)Nc3ccc(-n4ccnc4)cc3)cc2c1.
What is the InChIKey of 5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-(4-imidazol-1-ylphenyl)-1H-indole-2-carboxamide?
The InChIKey is KUXFASFFHMMXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O/c1-13(27-28-21(22)23)14-2-7-18-15(10-14)11-19(26-18)20(30)25-16-3-5-17(6-4-16)29-9-8-24-12-29/h2-12,26H,1H3,(H,25,30)(H4,22,23,28).
What are the key properties of 5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-(4-imidazol-1-ylphenyl)-1H-indole-2-carboxamide?
5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-(4-imidazol-1-ylphenyl)-1H-indole-2-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 2.60, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-(4-imidazol-1-ylphenyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 76562322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).