methyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C28H25N5O3 — CID 91551812

IUPACmethyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCCNCc1ccc(/N=C(\c2ccc3nccnc3c2)C2C(=O)Nc3cc(C(=O)OC)ccc32)cc1
InChIInChI=1S/C28H25N5O3/c1-3-29-16-17-4-8-20(9-5-17)32-26(18-7-11-22-24(14-18)31-13-12-30-22)25-21-10-6-19(28(35)36-2)15-23(21)33-27(25)34/h4-15,25,29H,3,16H2,1-2H3,(H,33,34)/b32-26+
InChIKeyVIHOWEKSYYZMLK-HMZBKAONSA-N
MW479.54 g/mol
LogP4.38
Rot. Bonds7

About methyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91551812) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is methyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
PubChem CID91551812
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Namemethyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCCNCc1ccc(/N=C(\c2ccc3nccnc3c2)C2C(=O)Nc3cc(C(=O)OC)ccc32)cc1
InChIInChI=1S/C28H25N5O3/c1-3-29-16-17-4-8-20(9-5-17)32-26(18-7-11-22-24(14-18)31-13-12-30-22)25-21-10-6-19(28(35)36-2)15-23(21)33-27(25)34/h4-15,25,29H,3,16H2,1-2H3,(H,33,34)/b32-26+
InChIKeyVIHOWEKSYYZMLK-HMZBKAONSA-N
XLogP4.38
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate with MolForge

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Related Compounds

6-chloro-3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91512074
methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91284870
methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91256729
methyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91453626
methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 91483977
methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91595848
methyl 3-[N-[4-[[3-(dimethylamino)propylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90711367
methyl 3-[C-(1,3-benzothiazol-6-yl)-N-[4-(diethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91028897
ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91433807
methyl 3-[N-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91134920
methyl 3-[N-[4-[(dibenzylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90853966
methyl 3-[N-(4-carbamoylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91376806

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91551812) is methyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is CCNCc1ccc(/N=C(\c2ccc3nccnc3c2)C2C(=O)Nc3cc(C(=O)OC)ccc32)cc1.
What is the InChIKey of methyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The InChIKey is VIHOWEKSYYZMLK-HMZBKAONSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-3-29-16-17-4-8-20(9-5-17)32-26(18-7-11-22-24(14-18)31-13-12-30-22)25-21-10-6-19(28(35)36-2)15-23(21)33-27(25)34/h4-15,25,29H,3,16H2,1-2H3,(H,33,34)/b32-26+.
What are the key properties of methyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
methyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91551812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).