3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one

C24H23N3O3 — CID 91141738

IUPAC3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one
SMILESCOc1cc2c(cc1OC)C(/C(=N/c1ccc(CN)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C24H23N3O3/c1-29-20-12-18-19(13-21(20)30-2)27-24(28)22(18)23(16-6-4-3-5-7-16)26-17-10-8-15(14-25)9-11-17/h3-13,22H,14,25H2,1-2H3,(H,27,28)/b26-23+
InChIKeyUDFUKVAIXHIOCF-WNAAXNPUSA-N
MW401.47 g/mol
LogP4.02
Rot. Bonds6

About 3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one

3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one (PubChem CID 91141738) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one
PubChem CID91141738
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one
SMILESCOc1cc2c(cc1OC)C(/C(=N/c1ccc(CN)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C24H23N3O3/c1-29-20-12-18-19(13-21(20)30-2)27-24(28)22(18)23(16-6-4-3-5-7-16)26-17-10-8-15(14-25)9-11-17/h3-13,22H,14,25H2,1-2H3,(H,27,28)/b26-23+
InChIKeyUDFUKVAIXHIOCF-WNAAXNPUSA-N
XLogP4.02
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-[N-[4-(3-aminopropyl)phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one
CID 91117503
5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one
CID 91399416
4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 91002498
3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one
CID 91464284
5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 91603378
3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide
CID 91239726
5,6-diethoxy-3-[N-[4-[[ethyl(propyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91584106
methyl 3-[N-(4-carbamoylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91376806
methyl 3-[N-[4-[(dibenzylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90853966
methyl 4-[[(6-amino-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate
CID 91410276

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one?
The IUPAC name of 3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one (CID 91141738) is 3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one is COc1cc2c(cc1OC)C(/C(=N/c1ccc(CN)cc1)c1ccccc1)C(=O)N2.
What is the InChIKey of 3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one?
The InChIKey is UDFUKVAIXHIOCF-WNAAXNPUSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-29-20-12-18-19(13-21(20)30-2)27-24(28)22(18)23(16-6-4-3-5-7-16)26-17-10-8-15(14-25)9-11-17/h3-13,22H,14,25H2,1-2H3,(H,27,28)/b26-23+.
What are the key properties of 3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one?
3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one has a molecular weight of 401.47 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one is sourced from PubChem (CID 91141738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).