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

C28H31N3O3 — CID 91117503

IUPAC3-[N-[4-(3-aminopropyl)phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one
SMILESCCOc1cc2c(cc1OCC)C(/C(=N/c1ccc(CCCN)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C28H31N3O3/c1-3-33-24-17-22-23(18-25(24)34-4-2)31-28(32)26(22)27(20-10-6-5-7-11-20)30-21-14-12-19(13-15-21)9-8-16-29/h5-7,10-15,17-18,26H,3-4,8-9,16,29H2,1-2H3,(H,31,32)/b30-27+
InChIKeyJMBLBJPGAXOASH-KDJFERLWSA-N
MW457.57 g/mol
LogP5.23
Rot. Bonds10

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

3-[N-[4-(3-aminopropyl)phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one (PubChem CID 91117503) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-[N-[4-(3-aminopropyl)phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[N-[4-(3-aminopropyl)phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one
PubChem CID91117503
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name3-[N-[4-(3-aminopropyl)phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one
SMILESCCOc1cc2c(cc1OCC)C(/C(=N/c1ccc(CCCN)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C28H31N3O3/c1-3-33-24-17-22-23(18-25(24)34-4-2)31-28(32)26(22)27(20-10-6-5-7-11-20)30-21-14-12-19(13-15-21)9-8-16-29/h5-7,10-15,17-18,26H,3-4,8-9,16,29H2,1-2H3,(H,31,32)/b30-27+
InChIKeyJMBLBJPGAXOASH-KDJFERLWSA-N
XLogP5.23
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.23
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-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one
CID 91464284
4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 91002498
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-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 91603378
3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one
CID 91141738
5,6-diethoxy-3-[N-[4-[[ethyl(propyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91584106
ethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate
CID 91146602
3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one
CID 91331682
5,6-dimethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one
CID 91399416
ethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91444861
methyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91453626
2-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N,N-dimethylacetamide
CID 91148036

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-(3-aminopropyl)phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one?
The IUPAC name of 3-[N-[4-(3-aminopropyl)phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one (CID 91117503) is 3-[N-[4-(3-aminopropyl)phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[N-[4-(3-aminopropyl)phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[N-[4-(3-aminopropyl)phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one is CCOc1cc2c(cc1OCC)C(/C(=N/c1ccc(CCCN)cc1)c1ccccc1)C(=O)N2.
What is the InChIKey of 3-[N-[4-(3-aminopropyl)phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one?
The InChIKey is JMBLBJPGAXOASH-KDJFERLWSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-3-33-24-17-22-23(18-25(24)34-4-2)31-28(32)26(22)27(20-10-6-5-7-11-20)30-21-14-12-19(13-15-21)9-8-16-29/h5-7,10-15,17-18,26H,3-4,8-9,16,29H2,1-2H3,(H,31,32)/b30-27+.
What are the key properties of 3-[N-[4-(3-aminopropyl)phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one?
3-[N-[4-(3-aminopropyl)phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one has a molecular weight of 457.57 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-(3-aminopropyl)phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one is sourced from PubChem (CID 91117503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).