N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide

C19H19N7O3 — CID 89211804

IUPACN-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide
SMILESCOc1cc(N=O)c2[nH]c(C(=O)Nc3ccc(/C(C)=N/N=C(N)N)cc3)cc2c1
InChIInChI=1S/C19H19N7O3/c1-10(24-25-19(20)21)11-3-5-13(6-4-11)22-18(27)16-8-12-7-14(29-2)9-15(26-28)17(12)23-16/h3-9,23H,1-2H3,(H,22,27)(H4,20,21,25)/b24-10+
InChIKeyZXWBZTASCLHZBC-YSURURNPSA-N
MW393.41 g/mol
LogP2.82
Rot. Bonds6

About N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide

N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide (PubChem CID 89211804) has the molecular formula C19H19N7O3 and a molecular weight of 393.41 g/mol. Its IUPAC name is N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide
PubChem CID89211804
Molecular FormulaC19H19N7O3
Molecular Weight393.41 g/mol
Exact Mass393.15
IUPAC NameN-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide
SMILESCOc1cc(N=O)c2[nH]c(C(=O)Nc3ccc(/C(C)=N/N=C(N)N)cc3)cc2c1
InChIInChI=1S/C19H19N7O3/c1-10(24-25-19(20)21)11-3-5-13(6-4-11)22-18(27)16-8-12-7-14(29-2)9-15(26-28)17(12)23-16/h3-9,23H,1-2H3,(H,22,27)(H4,20,21,25)/b24-10+
InChIKeyZXWBZTASCLHZBC-YSURURNPSA-N
XLogP2.82
TPSA160.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-nitroso-1H-indole-2-carboxamide
CID 89211992
6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide
CID 74391164
N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide
CID 172935644
[2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium
CID 177365095
N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methyl-1H-indole-2-carboxamide
CID 123184653
N-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide
CID 123401277
N-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide
CID 25132438
7-amino-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-2-carboxamide
CID 172922337
6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide
CID 172973075
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1-benzofuran-2-carboxamide
CID 90854337
7-amino-N-(4-methoxyphenyl)-1H-indole-2-carboxamide
CID 62057891
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide
CID 91510178

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide (CID 89211804) is N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide is COc1cc(N=O)c2[nH]c(C(=O)Nc3ccc(/C(C)=N/N=C(N)N)cc3)cc2c1.
What is the InChIKey of N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide?
The InChIKey is ZXWBZTASCLHZBC-YSURURNPSA-N. The full InChI is InChI=1S/C19H19N7O3/c1-10(24-25-19(20)21)11-3-5-13(6-4-11)22-18(27)16-8-12-7-14(29-2)9-15(26-28)17(12)23-16/h3-9,23H,1-2H3,(H,22,27)(H4,20,21,25)/b24-10+.
What are the key properties of N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide?
N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide has a molecular weight of 393.41 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide is sourced from PubChem (CID 89211804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).