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

C20H20N6O2 — CID 123401277

IUPACN-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cc3cc(/C(C)=N\N=C(N)N)ccc3[nH]2)cc1
InChIInChI=1S/C20H20N6O2/c1-11(25-26-20(21)22)14-5-8-17-15(9-14)10-18(24-17)19(28)23-16-6-3-13(4-7-16)12(2)27/h3-10,24H,1-2H3,(H,23,28)(H4,21,22,26)/b25-11-
InChIKeyDBOQDOPLUWEQPL-GATIEOLUSA-N
MW376.42 g/mol
LogP2.62
Rot. Bonds5

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

N-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide (PubChem CID 123401277) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide
PubChem CID123401277
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC NameN-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cc3cc(/C(C)=N\N=C(N)N)ccc3[nH]2)cc1
InChIInChI=1S/C20H20N6O2/c1-11(25-26-20(21)22)14-5-8-17-15(9-14)10-18(24-17)19(28)23-16-6-3-13(4-7-16)12(2)27/h3-10,24H,1-2H3,(H,23,28)(H4,21,22,26)/b25-11-
InChIKeyDBOQDOPLUWEQPL-GATIEOLUSA-N
XLogP2.62
TPSA138.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-(4-imidazol-1-ylphenyl)-1H-indole-2-carboxamide
CID 76562322
N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methyl-1H-indole-2-carboxamide
CID 123184653
N-(4-acetylphenyl)-5-methyl-1H-indole-2-carboxamide
CID 110861116
6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide
CID 74391164
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
5-[(4-acetylbenzoyl)amino]-1H-indole-2-carboxylic acid
CID 59365027
N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-nitroso-1H-indole-2-carboxamide
CID 89211992
5-acetyl-N-[2-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 134285576
[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

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide (CID 123401277) is N-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide is CC(=O)c1ccc(NC(=O)c2cc3cc(/C(C)=N\N=C(N)N)ccc3[nH]2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide?
The InChIKey is DBOQDOPLUWEQPL-GATIEOLUSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-11(25-26-20(21)22)14-5-8-17-15(9-14)10-18(24-17)19(28)23-16-6-3-13(4-7-16)12(2)27/h3-10,24H,1-2H3,(H,23,28)(H4,21,22,26)/b25-11-.
What are the key properties of N-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide?
N-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 123401277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).