3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide

C29H32N4O4 — CID 91239726

IUPAC3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide
SMILESCCOc1cc2c(cc1OCC)C(/C(=N/c1ccc(N(C)C(=O)CCN)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C29H32N4O4/c1-4-36-24-17-22-23(18-25(24)37-5-2)32-29(35)27(22)28(19-9-7-6-8-10-19)31-20-11-13-21(14-12-20)33(3)26(34)15-16-30/h6-14,17-18,27H,4-5,15-16,30H2,1-3H3,(H,32,35)/b31-28+
InChIKeyXCKMDMOARSONKE-CCFHIKDMSA-N
MW500.60 g/mol
LogP4.65
Rot. Bonds10

About 3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide

3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide (PubChem CID 91239726) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide
PubChem CID91239726
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide
SMILESCCOc1cc2c(cc1OCC)C(/C(=N/c1ccc(N(C)C(=O)CCN)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C29H32N4O4/c1-4-36-24-17-22-23(18-25(24)37-5-2)32-29(35)27(22)28(19-9-7-6-8-10-19)31-20-11-13-21(14-12-20)33(3)26(34)15-16-30/h6-14,17-18,27H,4-5,15-16,30H2,1-3H3,(H,32,35)/b31-28+
InChIKeyXCKMDMOARSONKE-CCFHIKDMSA-N
XLogP4.65
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-5,6-diethoxy-1,3-dihydroindol-2-one
CID 91464284
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
5,6-diethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 91603378
2-amino-N-methyl-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 57215006
3-[N-[4-(aminomethyl)phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one
CID 91141738
2-[4-(2-aminoethyl)piperazin-1-yl]-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide
CID 91187464
N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-propylpiperazin-1-yl)acetamide
CID 90920764
3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]carbonimidoyl]phenyl]propanoic acid
CID 91411024
3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one
CID 91331682

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide?
The IUPAC name of 3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide (CID 91239726) is 3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide.
What is the SMILES notation for 3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide?
The canonical SMILES for 3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide is CCOc1cc2c(cc1OCC)C(/C(=N/c1ccc(N(C)C(=O)CCN)cc1)c1ccccc1)C(=O)N2.
What is the InChIKey of 3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide?
The InChIKey is XCKMDMOARSONKE-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-4-36-24-17-22-23(18-25(24)37-5-2)32-29(35)27(22)28(19-9-7-6-8-10-19)31-20-11-13-21(14-12-20)33(3)26(34)15-16-30/h6-14,17-18,27H,4-5,15-16,30H2,1-3H3,(H,32,35)/b31-28+.
What are the key properties of 3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide?
3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide has a molecular weight of 500.60 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide is sourced from PubChem (CID 91239726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).