6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide

C22H24N6O3 — CID 172973075

IUPAC6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide
SMILESCOc1cc2cc(C(=O)Nc3ccc(/C(C)=N/N=C(C)N)cc3)[nH]c2cc1NC(C)=O
InChIInChI=1S/C22H24N6O3/c1-12(27-28-13(2)23)15-5-7-17(8-6-15)25-22(30)20-9-16-10-21(31-4)19(24-14(3)29)11-18(16)26-20/h5-11,26H,1-4H3,(H2,23,28)(H,24,29)(H,25,30)/b27-12+
InChIKeyCAUPHRFQFWUHQI-KKMKTNMSSA-N
MW420.47 g/mol
LogP3.49
Rot. Bonds6

About 6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide

6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide (PubChem CID 172973075) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide
PubChem CID172973075
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide
SMILESCOc1cc2cc(C(=O)Nc3ccc(/C(C)=N/N=C(C)N)cc3)[nH]c2cc1NC(C)=O
InChIInChI=1S/C22H24N6O3/c1-12(27-28-13(2)23)15-5-7-17(8-6-15)25-22(30)20-9-16-10-21(31-4)19(24-14(3)29)11-18(16)26-20/h5-11,26H,1-4H3,(H2,23,28)(H,24,29)(H,25,30)/b27-12+
InChIKeyCAUPHRFQFWUHQI-KKMKTNMSSA-N
XLogP3.49
TPSA133.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.49
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

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
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide
CID 91510178
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
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
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
N-(3-acetamido-4-methoxyphenyl)-5-chloro-1H-indole-2-carboxamide
CID 55556002
N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide
CID 89211804
N-(5-acetamido-2-methoxyphenyl)-6-methoxy-1H-indole-2-carboxamide
CID 46445599
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1-benzofuran-2-carboxamide
CID 90854337

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide?
The IUPAC name of 6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide (CID 172973075) is 6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for 6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for 6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide is COc1cc2cc(C(=O)Nc3ccc(/C(C)=N/N=C(C)N)cc3)[nH]c2cc1NC(C)=O.
What is the InChIKey of 6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide?
The InChIKey is CAUPHRFQFWUHQI-KKMKTNMSSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-12(27-28-13(2)23)15-5-7-17(8-6-15)25-22(30)20-9-16-10-21(31-4)19(24-14(3)29)11-18(16)26-20/h5-11,26H,1-4H3,(H2,23,28)(H,24,29)(H,25,30)/b27-12+.
What are the key properties of 6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide?
6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 172973075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).