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

C26H24FN3O3 — CID 90688291

IUPACmethyl 3-[N-[4-[(dimethylamino)methyl]-3-fluorophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN(C)C)c(F)c1)c1ccccc1
InChIInChI=1S/C26H24FN3O3/c1-30(2)15-18-9-11-19(14-21(18)27)28-24(16-7-5-4-6-8-16)23-20-12-10-17(26(32)33-3)13-22(20)29-25(23)31/h4-14,23H,15H2,1-3H3,(H,29,31)/b28-24+
InChIKeySUIKMIBOBIOYKM-ZZIIXHQDSA-N
MW445.49 g/mol
LogP4.53
Rot. Bonds6

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

methyl 3-[N-[4-[(dimethylamino)methyl]-3-fluorophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 90688291) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is methyl 3-[N-[4-[(dimethylamino)methyl]-3-fluorophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[4-[(dimethylamino)methyl]-3-fluorophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
PubChem CID90688291
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Namemethyl 3-[N-[4-[(dimethylamino)methyl]-3-fluorophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN(C)C)c(F)c1)c1ccccc1
InChIInChI=1S/C26H24FN3O3/c1-30(2)15-18-9-11-19(14-21(18)27)28-24(16-7-5-4-6-8-16)23-20-12-10-17(26(32)33-3)13-22(20)29-25(23)31/h4-14,23H,15H2,1-3H3,(H,29,31)/b28-24+
InChIKeySUIKMIBOBIOYKM-ZZIIXHQDSA-N
XLogP4.53
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.53
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-[(dimethylamino)methyl]-3-fluorophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 3-[N-[4-[(dimethylamino)methyl]-3-fluorophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 90688291) is methyl 3-[N-[4-[(dimethylamino)methyl]-3-fluorophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[4-[(dimethylamino)methyl]-3-fluorophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[4-[(dimethylamino)methyl]-3-fluorophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN(C)C)c(F)c1)c1ccccc1.
What is the InChIKey of methyl 3-[N-[4-[(dimethylamino)methyl]-3-fluorophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The InChIKey is SUIKMIBOBIOYKM-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-30(2)15-18-9-11-19(14-21(18)27)28-24(16-7-5-4-6-8-16)23-20-12-10-17(26(32)33-3)13-22(20)29-25(23)31/h4-14,23H,15H2,1-3H3,(H,29,31)/b28-24+.
What are the key properties of methyl 3-[N-[4-[(dimethylamino)methyl]-3-fluorophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
methyl 3-[N-[4-[(dimethylamino)methyl]-3-fluorophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 445.49 g/mol, XLogP of 4.53, 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-[(dimethylamino)methyl]-3-fluorophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 90688291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).