N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide

C21H24N6O — CID 91510178

IUPACN-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide
SMILESCCNc1ccc2cc(C(=O)Nc3ccc(/C(C)=N\N=C(C)N)cc3)[nH]c2c1
InChIInChI=1S/C21H24N6O/c1-4-23-18-10-7-16-11-20(25-19(16)12-18)21(28)24-17-8-5-15(6-9-17)13(2)26-27-14(3)22/h5-12,23,25H,4H2,1-3H3,(H2,22,27)(H,24,28)/b26-13-
InChIKeyZYEBUNBWNXEUJZ-ZMFRSBBQSA-N
MW376.46 g/mol
LogP3.95
Rot. Bonds6

About N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide

N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide (PubChem CID 91510178) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide
PubChem CID91510178
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC NameN-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide
SMILESCCNc1ccc2cc(C(=O)Nc3ccc(/C(C)=N\N=C(C)N)cc3)[nH]c2c1
InChIInChI=1S/C21H24N6O/c1-4-23-18-10-7-16-11-20(25-19(16)12-18)21(28)24-17-8-5-15(6-9-17)13(2)26-27-14(3)22/h5-12,23,25H,4H2,1-3H3,(H2,22,27)(H,24,28)/b26-13-
InChIKeyZYEBUNBWNXEUJZ-ZMFRSBBQSA-N
XLogP3.95
TPSA107.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.95
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

N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide
CID 172935644
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methylsulfonyl-1H-indole-2-carboxamide
CID 91235599
N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methyl-1H-indole-2-carboxamide
CID 123184653
6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide
CID 172973075
7-amino-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-2-carboxamide
CID 172922337
N-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide
CID 123401277
6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide
CID 74391164
[2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium
CID 177365095
N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-nitroso-1H-indole-2-carboxamide
CID 89211992
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-6-phenylmethoxy-1H-indole-2-carboxamide;N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methyl-7-nitro-1H-indole-2-carboxamide
CID 91077839
methyl 4-[(6-methoxy-1H-indole-2-carbonyl)amino]benzoate
CID 134062049
N-(4-ethylphenyl)-6-methoxy-1H-indole-2-carboxamide
CID 46555962

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide (CID 91510178) is N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide is CCNc1ccc2cc(C(=O)Nc3ccc(/C(C)=N\N=C(C)N)cc3)[nH]c2c1.
What is the InChIKey of N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide?
The InChIKey is ZYEBUNBWNXEUJZ-ZMFRSBBQSA-N. The full InChI is InChI=1S/C21H24N6O/c1-4-23-18-10-7-16-11-20(25-19(16)12-18)21(28)24-17-8-5-15(6-9-17)13(2)26-27-14(3)22/h5-12,23,25H,4H2,1-3H3,(H2,22,27)(H,24,28)/b26-13-.
What are the key properties of N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide?
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide is sourced from PubChem (CID 91510178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).