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

C20H21N5O2 — CID 172935644

IUPACN-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3ccc(/C(C)=N/N=C(C)N)cc3)[nH]c2c1
InChIInChI=1S/C20H21N5O2/c1-12(24-25-13(2)21)14-4-7-16(8-5-14)22-20(26)19-10-15-6-9-17(27-3)11-18(15)23-19/h4-11,23H,1-3H3,(H2,21,25)(H,22,26)/b24-12+
InChIKeyHOZONTDLBXBYKN-WYMPLXKRSA-N
MW363.42 g/mol
LogP3.53
Rot. Bonds5

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

N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide (PubChem CID 172935644) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide
PubChem CID172935644
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC NameN-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3ccc(/C(C)=N/N=C(C)N)cc3)[nH]c2c1
InChIInChI=1S/C20H21N5O2/c1-12(24-25-13(2)21)14-4-7-16(8-5-14)22-20(26)19-10-15-6-9-17(27-3)11-18(15)23-19/h4-11,23H,1-3H3,(H2,21,25)(H,22,26)/b24-12+
InChIKeyHOZONTDLBXBYKN-WYMPLXKRSA-N
XLogP3.53
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.53
H-Bond Donors ≤ 53
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-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide
CID 91510178
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]-6-methylsulfonyl-1H-indole-2-carboxamide
CID 91235599
methyl 4-[(6-methoxy-1H-indole-2-carbonyl)amino]benzoate
CID 134062049
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-ethylphenyl)-6-methoxy-1H-indole-2-carboxamide
CID 46555962
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1-benzofuran-2-carboxamide
CID 90854337
7-amino-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-2-carboxamide
CID 172922337
N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide
CID 89211804
6-methoxy-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-1H-indole-2-carboxamide
CID 36545679
[2-(4-acetamidophenyl)-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate
CID 34506353

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide (CID 172935644) is N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide is COc1ccc2cc(C(=O)Nc3ccc(/C(C)=N/N=C(C)N)cc3)[nH]c2c1.
What is the InChIKey of N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide?
The InChIKey is HOZONTDLBXBYKN-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-12(24-25-13(2)21)14-4-7-16(8-5-14)22-20(26)19-10-15-6-9-17(27-3)11-18(15)23-19/h4-11,23H,1-3H3,(H2,21,25)(H,22,26)/b24-12+.
What are the key properties of N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide?
N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 172935644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).