methyl 3-[N-[4-[[3-(dimethylamino)-4-oxopentyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C30H32N4O4 — CID 91132034

IUPACmethyl 3-[N-[4-[[3-(dimethylamino)-4-oxopentyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(NCCC(C(C)=O)N(C)C)cc1)c1ccccc1
InChIInChI=1S/C30H32N4O4/c1-19(35)26(34(2)3)16-17-31-22-11-13-23(14-12-22)32-28(20-8-6-5-7-9-20)27-24-15-10-21(30(37)38-4)18-25(24)33-29(27)36/h5-15,18,26-27,31H,16-17H2,1-4H3,(H,33,36)/b32-28+
InChIKeyMETCPHDFIQYVHO-VEWQFJOQSA-N
MW512.61 g/mol
LogP4.65
Rot. Bonds10

About methyl 3-[N-[4-[[3-(dimethylamino)-4-oxopentyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[N-[4-[[3-(dimethylamino)-4-oxopentyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91132034) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is methyl 3-[N-[4-[[3-(dimethylamino)-4-oxopentyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[4-[[3-(dimethylamino)-4-oxopentyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
PubChem CID91132034
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Namemethyl 3-[N-[4-[[3-(dimethylamino)-4-oxopentyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(NCCC(C(C)=O)N(C)C)cc1)c1ccccc1
InChIInChI=1S/C30H32N4O4/c1-19(35)26(34(2)3)16-17-31-22-11-13-23(14-12-22)32-28(20-8-6-5-7-9-20)27-24-15-10-21(30(37)38-4)18-25(24)33-29(27)36/h5-15,18,26-27,31H,16-17H2,1-4H3,(H,33,36)/b32-28+
InChIKeyMETCPHDFIQYVHO-VEWQFJOQSA-N
XLogP4.65
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[4-[[3-(dimethylamino)-4-oxopentyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 3-[N-[4-[[3-(dimethylamino)-4-oxopentyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91132034) is methyl 3-[N-[4-[[3-(dimethylamino)-4-oxopentyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[4-[[3-(dimethylamino)-4-oxopentyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[4-[[3-(dimethylamino)-4-oxopentyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(NCCC(C(C)=O)N(C)C)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[N-[4-[[3-(dimethylamino)-4-oxopentyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The InChIKey is METCPHDFIQYVHO-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-19(35)26(34(2)3)16-17-31-22-11-13-23(14-12-22)32-28(20-8-6-5-7-9-20)27-24-15-10-21(30(37)38-4)18-25(24)33-29(27)36/h5-15,18,26-27,31H,16-17H2,1-4H3,(H,33,36)/b32-28+.
What are the key properties of methyl 3-[N-[4-[[3-(dimethylamino)-4-oxopentyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
methyl 3-[N-[4-[[3-(dimethylamino)-4-oxopentyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-[4-[[3-(dimethylamino)-4-oxopentyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91132034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).