5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one

C29H33N3O3 — CID 91603378

IUPAC5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
SMILESCCCNCc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(OCC)c(OCC)cc32)cc1
InChIInChI=1S/C29H33N3O3/c1-4-16-30-19-20-12-14-22(15-13-20)31-28(21-10-8-7-9-11-21)27-23-17-25(34-5-2)26(35-6-3)18-24(23)32-29(27)33/h7-15,17-18,27,30H,4-6,16,19H2,1-3H3,(H,32,33)/b31-28+
InChIKeyNTQZMZOBVOPQNI-CCFHIKDMSA-N
MW471.60 g/mol
LogP5.84
Rot. Bonds11

About 5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one

5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one (PubChem CID 91603378) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
PubChem CID91603378
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
SMILESCCCNCc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(OCC)c(OCC)cc32)cc1
InChIInChI=1S/C29H33N3O3/c1-4-16-30-19-20-12-14-22(15-13-20)31-28(21-10-8-7-9-11-21)27-23-17-25(34-5-2)26(35-6-3)18-24(23)32-29(27)33/h7-15,17-18,27,30H,4-6,16,19H2,1-3H3,(H,32,33)/b31-28+
InChIKeyNTQZMZOBVOPQNI-CCFHIKDMSA-N
XLogP5.84
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 91002498
3-[N-[4-(3-aminopropyl)phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one
CID 91117503
5,6-diethoxy-3-[N-[4-[[ethyl(propyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91584106
3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one
CID 91464284
3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one
CID 91141738
3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide
CID 91239726
methyl 3-[N-[4-[[3-(dimethylamino)propylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90711367
3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one
CID 91331682
ethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate
CID 91146602
methyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91453626
3-(C,N-diphenylcarbonimidoyl)-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide
CID 57063988
5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one
CID 91399416

Frequently Asked Questions

What is the IUPAC name of 5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one (CID 91603378) is 5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one is CCCNCc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(OCC)c(OCC)cc32)cc1.
What is the InChIKey of 5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one?
The InChIKey is NTQZMZOBVOPQNI-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-4-16-30-19-20-12-14-22(15-13-20)31-28(21-10-8-7-9-11-21)27-23-17-25(34-5-2)26(35-6-3)18-24(23)32-29(27)33/h7-15,17-18,27,30H,4-6,16,19H2,1-3H3,(H,32,33)/b31-28+.
What are the key properties of 5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one?
5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one has a molecular weight of 471.60 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 91603378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).