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

C29H27F3N4O4 — CID 90934543

IUPACmethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(C)C(=O)CN(C)C)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C29H27F3N4O4/c1-35(2)16-24(37)36(3)23-13-11-19(15-21(23)29(30,31)32)33-26(17-8-6-5-7-9-17)25-20-12-10-18(28(39)40-4)14-22(20)34-27(25)38/h5-15,25H,16H2,1-4H3,(H,34,38)/b33-26+
InChIKeyIKMFNXXVOZEVNV-MHTZHOPKSA-N
MW552.55 g/mol
LogP4.87
Rot. Bonds7

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

methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 90934543) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
PubChem CID90934543
Molecular FormulaC29H27F3N4O4
Molecular Weight552.55 g/mol
Exact Mass552.20
IUPAC Namemethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(C)C(=O)CN(C)C)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C29H27F3N4O4/c1-35(2)16-24(37)36(3)23-13-11-19(15-21(23)29(30,31)32)33-26(17-8-6-5-7-9-17)25-20-12-10-18(28(39)40-4)14-22(20)34-27(25)38/h5-15,25H,16H2,1-4H3,(H,34,38)/b33-26+
InChIKeyIKMFNXXVOZEVNV-MHTZHOPKSA-N
XLogP4.87
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.55
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 90934543) is methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(C)C(=O)CN(C)C)c(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The InChIKey is IKMFNXXVOZEVNV-MHTZHOPKSA-N. The full InChI is InChI=1S/C29H27F3N4O4/c1-35(2)16-24(37)36(3)23-13-11-19(15-21(23)29(30,31)32)33-26(17-8-6-5-7-9-17)25-20-12-10-18(28(39)40-4)14-22(20)34-27(25)38/h5-15,25H,16H2,1-4H3,(H,34,38)/b33-26+.
What are the key properties of methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 552.55 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 90934543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).