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

C28H28N4O4 — CID 91279111

IUPACmethyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN(C)C(=O)N(C)C)cc1)c1ccccc1
InChIInChI=1S/C28H28N4O4/c1-31(2)28(35)32(3)17-18-10-13-21(14-11-18)29-25(19-8-6-5-7-9-19)24-22-15-12-20(27(34)36-4)16-23(22)30-26(24)33/h5-16,24H,17H2,1-4H3,(H,30,33)/b29-25+
InChIKeyBQUCMYBIGNGMFC-XLVZBRSZSA-N
MW484.56 g/mol
LogP4.44
Rot. Bonds6

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

methyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91279111) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is methyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
PubChem CID91279111
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Namemethyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN(C)C(=O)N(C)C)cc1)c1ccccc1
InChIInChI=1S/C28H28N4O4/c1-31(2)28(35)32(3)17-18-10-13-21(14-11-18)29-25(19-8-6-5-7-9-19)24-22-15-12-20(27(34)36-4)16-23(22)30-26(24)33/h5-16,24H,17H2,1-4H3,(H,30,33)/b29-25+
InChIKeyBQUCMYBIGNGMFC-XLVZBRSZSA-N
XLogP4.44
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91279111) is methyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN(C)C(=O)N(C)C)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The InChIKey is BQUCMYBIGNGMFC-XLVZBRSZSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-31(2)28(35)32(3)17-18-10-13-21(14-11-18)29-25(19-8-6-5-7-9-19)24-22-15-12-20(27(34)36-4)16-23(22)30-26(24)33/h5-16,24H,17H2,1-4H3,(H,30,33)/b29-25+.
What are the key properties of methyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
methyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 484.56 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91279111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).